 Entering Gaussian System, Link 0=g16
 Input=10_L-serine_conformer04_STD_M11_def2SVPD.in
 Output=10_L-serine_conformer04_STD_M11_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_def2SVPD/Gau-217654.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=    217656.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=10_L-serine_conformer04_STD_M11_def2SVPD
 ----------------------------------------------------------------------
 #P M11/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA Gu
 ess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-64,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 21:39:38 2021, MaxMem=  5368709120 cpu:               0.6 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "10_L-serine_conformer04_STD_M11_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 1.251931000000     -0.663665000000      0.331107000000
  C                                                 0.190209000000      0.204684000000     -0.343882000000
  C                                                -1.219712000000     -0.345036000000     -0.068508000000
  O                                                -2.135841000000      0.604858000000      0.141712000000
  O                                                 2.566231000000     -0.222950000000      0.011296000000
  N                                                 0.254758000000      1.625934000000      0.010270000000
  O                                                -1.475770000000     -1.518722000000     -0.066506000000
  H                                                 0.319391000000      0.128518000000     -1.428362000000
  H                                                 1.154507000000     -0.574017000000      1.416069000000
  H                                                 1.091659000000     -1.710334000000      0.069937000000
  H                                                -1.642859000000      1.455867000000      0.091840000000
  H                                                 0.567016000000      1.739291000000      0.969467000000
  H                                                 0.922994000000      2.115293000000     -0.569730000000
  H                                                 2.832457000000     -0.617545000000     -0.825436000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          16          16          14          16           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  14.0030740  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           1           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   5.6000000   5.6000000   4.5500000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   8.0000000   8.0000000   7.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 21:39:38 2021, MaxMem=  5368709120 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.251931   -0.663665    0.331107
      2          6           0        0.190209    0.204684   -0.343882
      3          6           0       -1.219712   -0.345036   -0.068508
      4          8           0       -2.135841    0.604858    0.141712
      5          8           0        2.566231   -0.222950    0.011296
      6          7           0        0.254758    1.625934    0.010270
      7          8           0       -1.475770   -1.518722   -0.066506
      8          1           0        0.319391    0.128518   -1.428362
      9          1           0        1.154507   -0.574017    1.416069
     10          1           0        1.091659   -1.710334    0.069937
     11          1           0       -1.642859    1.455867    0.091840
     12          1           0        0.567016    1.739291    0.969467
     13          1           0        0.922994    2.115293   -0.569730
     14          1           0        2.832457   -0.617545   -0.825436
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528690   0.000000
     3  C    2.523933   1.538148   0.000000
     4  O    3.622433   2.409658   1.336332   0.000000
     5  O    1.422636   2.440185   3.788752   4.776165   0.000000
     6  N    2.517847   1.466132   2.462720   2.602852   2.959946
     7  O    2.886100   2.412996   1.201295   2.233526   4.245333
     8  H    2.143109   1.094800   2.107675   2.952998   2.691549
     9  H    1.093010   2.152597   2.809505   3.720231   2.022276
    10  H    1.090602   2.156653   2.688055   3.972659   2.095260
    11  H    3.595758   2.261736   1.856884   0.984751   4.532257
    12  H    2.578916   2.054723   2.934997   3.045908   2.960632
    13  H    2.939781   2.058739   3.300853   3.484829   2.916367
    14  H    1.959026   2.808813   4.131256   5.207075   0.962654
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.590193   0.000000
     8  H    2.077521   2.791174   0.000000
     9  H    2.761450   3.163677   3.046598   0.000000
    10  H    3.440152   2.578182   2.494529   1.762736   0.000000
    11  H    1.906968   2.983483   2.814835   3.701252   4.183646
    12  H    1.015093   3.982570   2.899223   2.428167   3.603376
    13  H    1.011144   4.383306   2.246967   3.351027   3.882402
    14  H    3.517973   4.466421   2.689913   2.800313   2.241932
                   11         12         13         14
    11  H    0.000000
    12  H    2.394599   0.000000
    13  H    2.730590   1.623954   0.000000
    14  H    5.016860   3.729420   3.343626   0.000000
 Stoichiometry    C3H7NO3
 Framework group  C1[X(C3H7NO3)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.76D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.251931   -0.663665    0.331107
      2          6           0        0.190209    0.204684   -0.343882
      3          6           0       -1.219712   -0.345036   -0.068508
      4          8           0       -2.135841    0.604859    0.141712
      5          8           0        2.566231   -0.222951    0.011296
      6          7           0        0.254758    1.625934    0.010270
      7          8           0       -1.475770   -1.518722   -0.066506
      8          1           0        0.319391    0.128518   -1.428362
      9          1           0        1.154507   -0.574017    1.416069
     10          1           0        1.091659   -1.710334    0.069937
     11          1           0       -1.642859    1.455867    0.091840
     12          1           0        0.567016    1.739291    0.969467
     13          1           0        0.922995    2.115293   -0.569730
     14          1           0        2.832457   -0.617546   -0.825436
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5840691           1.8388701           1.3785007
 Leave Link  202 at Thu Aug 12 21:39:38 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4      5      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   219 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   303 primitive gaussians,   219 cartesian basis functions
    28 alpha electrons       28 beta electrons
       nuclear repulsion energy       321.8548095216 Hartrees.
 IExCor= 5042 DFT=T Ex+Corr=M11 ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 HFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.428000 cShort=  0.000000 cLong=  0.572000
 DFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Aug 12 21:39:39 2021, MaxMem=  5368709120 cpu:               4.5 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   205 RedAO= T EigKep=  6.05D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   219   219   219   219   219 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 21:39:39 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 21:39:39 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "10_L-serine_conformer04_STD_M11_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 21:39:40 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368609234 LenY=  5368560832
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -398.494836612018    
 DIIS: error= 5.68D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -398.494836612018     IErMin= 1 ErrMin= 5.68D-03
 ErrMax= 5.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-02 BMatP= 1.96D-02
 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.68D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.30D-03 MaxDP=1.39D-01              OVMax= 2.00D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.29D-03    CP:  9.82D-01
 E= -398.514092280402     Delta-E=       -0.019255668384 Rises=F Damp=F
 DIIS: error= 1.25D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -398.514092280402     IErMin= 2 ErrMin= 1.25D-03
 ErrMax= 1.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 1.96D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02
 Coeff-Com:  0.187D-01 0.981D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.185D-01 0.982D+00
 Gap=     0.415 Goal=   None    Shift=    0.000
 RMSDP=9.64D-04 MaxDP=2.79D-02 DE=-1.93D-02 OVMax= 9.31D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.17D-04    CP:  9.76D-01  1.15D+00
 E= -398.514953301881     Delta-E=       -0.000861021480 Rises=F Damp=F
 DIIS: error= 1.45D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -398.514953301881     IErMin= 2 ErrMin= 1.25D-03
 ErrMax= 1.45D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-04 BMatP= 1.26D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02
 Coeff-Com: -0.666D-01 0.482D+00 0.585D+00
 Coeff-En:   0.000D+00 0.953D-01 0.905D+00
 Coeff:     -0.657D-01 0.476D+00 0.589D+00
 Gap=     0.410 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=5.87D-03 DE=-8.61D-04 OVMax= 4.32D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.41D-04    CP:  9.76D-01  1.17D+00  9.42D-01
 E= -398.515612223037     Delta-E=       -0.000658921156 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -398.515612223037     IErMin= 4 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 9.85D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com: -0.182D-01 0.572D-01 0.147D+00 0.814D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.181D-01 0.570D-01 0.147D+00 0.814D+00
 Gap=     0.408 Goal=   None    Shift=    0.000
 RMSDP=7.71D-05 MaxDP=2.28D-03 DE=-6.59D-04 OVMax= 1.24D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.38D-05    CP:  9.75D-01  1.18D+00  9.90D-01  1.10D+00
 E= -398.515640273214     Delta-E=       -0.000028050177 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -398.515640273214     IErMin= 5 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 2.58D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.378D-02-0.504D-01-0.440D-01 0.287D+00 0.804D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.377D-02-0.503D-01-0.439D-01 0.286D+00 0.804D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=2.95D-05 MaxDP=6.04D-04 DE=-2.81D-05 OVMax= 7.47D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.08D+00
 E= -398.515645872556     Delta-E=       -0.000005599342 Rises=F Damp=F
 DIIS: error= 3.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -398.515645872556     IErMin= 6 ErrMin= 3.48D-05
 ErrMax= 3.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-07 BMatP= 5.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-02-0.302D-01-0.351D-01 0.762D-01 0.395D+00 0.590D+00
 Coeff:      0.347D-02-0.302D-01-0.351D-01 0.762D-01 0.395D+00 0.590D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=8.06D-06 MaxDP=2.59D-04 DE=-5.60D-06 OVMax= 2.55D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.83D-06    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.11D+00
                    CP:  1.10D+00
 E= -398.515646693768     Delta-E=       -0.000000821212 Rises=F Damp=F
 DIIS: error= 7.82D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -398.515646693768     IErMin= 7 ErrMin= 7.82D-06
 ErrMax= 7.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 9.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03 0.183D-02-0.782D-04-0.337D-01-0.553D-01 0.133D+00
 Coeff-Com:  0.954D+00
 Coeff:      0.121D-03 0.183D-02-0.782D-04-0.337D-01-0.553D-01 0.133D+00
 Coeff:      0.954D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=5.88D-06 MaxDP=2.26D-04 DE=-8.21D-07 OVMax= 1.26D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.86D-06    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.14D+00
                    CP:  1.27D+00  1.22D+00
 E= -398.515646790990     Delta-E=       -0.000000097222 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -398.515646790990     IErMin= 8 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 5.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03 0.280D-02 0.286D-02-0.145D-01-0.427D-01-0.174D-01
 Coeff-Com:  0.228D+00 0.841D+00
 Coeff:     -0.237D-03 0.280D-02 0.286D-02-0.145D-01-0.427D-01-0.174D-01
 Coeff:      0.228D+00 0.841D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=7.01D-05 DE=-9.72D-08 OVMax= 3.36D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.92D-07    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.15D+00
                    CP:  1.31D+00  1.30D+00  1.22D+00
 E= -398.515646798122     Delta-E=       -0.000000007132 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -398.515646798122     IErMin= 9 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 4.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-04 0.698D-03 0.927D-03-0.157D-02-0.779D-02-0.224D-01
 Coeff-Com: -0.287D-01 0.290D+00 0.769D+00
 Coeff:     -0.832D-04 0.698D-03 0.927D-03-0.157D-02-0.779D-02-0.224D-01
 Coeff:     -0.287D-01 0.290D+00 0.769D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=5.92D-07 MaxDP=3.55D-05 DE=-7.13D-09 OVMax= 1.27D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.21D-07    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.15D+00
                    CP:  1.32D+00  1.33D+00  1.34D+00  1.10D+00
 E= -398.515646799146     Delta-E=       -0.000000001024 Rises=F Damp=F
 DIIS: error= 2.67D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -398.515646799146     IErMin=10 ErrMin= 2.67D-07
 ErrMax= 2.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 7.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-05-0.144D-03-0.977D-04 0.130D-02 0.325D-02-0.361D-02
 Coeff-Com: -0.315D-01-0.322D-01 0.170D+00 0.893D+00
 Coeff:      0.535D-05-0.144D-03-0.977D-04 0.130D-02 0.325D-02-0.361D-02
 Coeff:     -0.315D-01-0.322D-01 0.170D+00 0.893D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=7.77D-06 DE=-1.02D-09 OVMax= 4.75D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.63D-08    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.15D+00
                    CP:  1.32D+00  1.34D+00  1.38D+00  1.19D+00  1.10D+00
 E= -398.515646799231     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 8.36D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -398.515646799231     IErMin=11 ErrMin= 8.36D-08
 ErrMax= 8.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-12 BMatP= 5.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.936D-05-0.106D-03-0.119D-03 0.541D-03 0.167D-02 0.106D-02
 Coeff-Com: -0.590D-02-0.379D-01-0.251D-01 0.246D+00 0.820D+00
 Coeff:      0.936D-05-0.106D-03-0.119D-03 0.541D-03 0.167D-02 0.106D-02
 Coeff:     -0.590D-02-0.379D-01-0.251D-01 0.246D+00 0.820D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=5.68D-08 MaxDP=2.18D-06 DE=-8.48D-11 OVMax= 1.63D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.70D-08    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.15D+00
                    CP:  1.32D+00  1.34D+00  1.39D+00  1.23D+00  1.18D+00
                    CP:  1.14D+00
 E= -398.515646799252     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 4.25D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -398.515646799252     IErMin=12 ErrMin= 4.25D-08
 ErrMax= 4.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-13 BMatP= 6.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-05-0.142D-04-0.246D-04-0.358D-05 0.725D-04 0.719D-03
 Coeff-Com:  0.226D-02-0.693D-02-0.265D-01-0.396D-01 0.238D+00 0.832D+00
 Coeff:      0.223D-05-0.142D-04-0.246D-04-0.358D-05 0.725D-04 0.719D-03
 Coeff:      0.226D-02-0.693D-02-0.265D-01-0.396D-01 0.238D+00 0.832D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=6.72D-07 DE=-2.11D-11 OVMax= 7.16D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  9.75D-01  1.17D+00  1.01D+00  1.17D+00  1.15D+00
                    CP:  1.32D+00  1.34D+00  1.39D+00  1.24D+00  1.20D+00
                    CP:  1.20D+00  1.23D+00
 E= -398.515646799250     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -398.515646799252     IErMin=13 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 9.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-06 0.903D-05 0.817D-05-0.673D-04-0.191D-03 0.667D-04
 Coeff-Com:  0.142D-02 0.257D-02-0.466D-02-0.444D-01-0.337D-01 0.251D+00
 Coeff-Com:  0.828D+00
 Coeff:     -0.535D-06 0.903D-05 0.817D-05-0.673D-04-0.191D-03 0.667D-04
 Coeff:      0.142D-02 0.257D-02-0.466D-02-0.444D-01-0.337D-01 0.251D+00
 Coeff:      0.828D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=7.22D-09 MaxDP=2.44D-07 DE= 1.48D-12 OVMax= 3.40D-07

 SCF Done:  E(RM11) =  -398.515646799     A.U. after   13 cycles
            NFock= 13  Conv=0.72D-08     -V/T= 2.0105
 KE= 3.943566320517D+02 PE=-1.576095231123D+03 EE= 4.613681427503D+02
 Leave Link  502 at Thu Aug 12 21:40:22 2021, MaxMem=  5368709120 cpu:             337.7 elap:              42.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   205
 NBasis=   205 NAE=    28 NBE=    28 NFC=     0 NFV=     0
 NROrb=    205 NOA=    28 NOB=    28 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.30995585D+02

 Leave Link  801 at Thu Aug 12 21:40:22 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4250 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.26D-14 8.33D-09 XBig12= 1.00D+00 2.18D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.26D-14 8.33D-09 XBig12= 1.83D-01 5.61D-02.
     11 vectors produced by pass  2 Test12= 8.26D-14 8.33D-09 XBig12= 2.43D-02 3.37D-02.
     11 vectors produced by pass  3 Test12= 8.26D-14 8.33D-09 XBig12= 1.89D-03 8.25D-03.
     11 vectors produced by pass  4 Test12= 8.26D-14 8.33D-09 XBig12= 8.85D-05 1.88D-03.
     11 vectors produced by pass  5 Test12= 8.26D-14 8.33D-09 XBig12= 3.15D-06 2.78D-04.
     11 vectors produced by pass  6 Test12= 8.26D-14 8.33D-09 XBig12= 1.01D-07 5.03D-05.
     11 vectors produced by pass  7 Test12= 8.26D-14 8.33D-09 XBig12= 2.80D-09 6.35D-06.
     11 vectors produced by pass  8 Test12= 8.26D-14 8.33D-09 XBig12= 6.28D-11 1.24D-06.
      8 vectors produced by pass  9 Test12= 8.26D-14 8.33D-09 XBig12= 1.02D-12 1.51D-07.
      2 vectors produced by pass 10 Test12= 8.26D-14 8.33D-09 XBig12= 1.58D-14 1.62D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   109 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.643768D+02
      2  0.135340D+00  0.635371D+02
      3 -0.156359D+01  0.418859D+00  0.482357D+02
 Isotropic polarizability for W=    0.088559       58.72 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.220319D+02 -0.149674D+01 -0.231502D+01
      2  -0.176707D+02  0.151278D+01  0.418394D+00
      3  -0.436122D+01 -0.160379D-01  0.189663D+01
      4   0.346680D+01 -0.112219D+02 -0.172573D+01
      5  -0.287854D+01 -0.411842D+01  0.271640D+02
      6  -0.157603D+01 -0.452965D+00  0.563781D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.291881D-01 -0.167870D+01 -0.132220D+01
      2   0.112484D+00 -0.517726D+00  0.123794D+02
      3   0.484586D+01  0.559822D+01  0.142446D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.239269D+01 -0.871359D+00 -0.565385D+01
      2   0.563520D+00 -0.149702D+00  0.315252D+02
      3   0.496354D+01 -0.644878D+01  0.254239D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.144804D+00  0.353075D+00 -0.967203D+00
      2   0.353075D+00  0.660211D+00 -0.135986D+01
      3  -0.967203D+00 -0.135986D+01  0.362140D+00
 OR G Eigenvalues:    -1.1686    -0.1909     2.2371  Iso=    -0.2925
 Eigenvectors:
   (1)   0.534222   0.435571   0.724490
   (2)   0.762031  -0.619140  -0.189670
   (3)  -0.365946  -0.653410   0.662676
 w=    0.088559 a.u., Optical Rotation Beta=     -0.2925 au.
 Molar Mass =    105.0932 grams/mole, [Alpha] ( 5145.0 A) =     -141.14 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21115 ScalPx= 4.80D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.06D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.38D-14 2.78D-09 XBig12= 1.00D+00 3.83D-01.
     30 vectors produced by pass  1 Test12= 1.38D-14 2.78D-09 XBig12= 1.20D-01 3.93D-02.
     30 vectors produced by pass  2 Test12= 1.38D-14 2.78D-09 XBig12= 1.84D-03 5.11D-03.
     30 vectors produced by pass  3 Test12= 1.38D-14 2.78D-09 XBig12= 2.31D-05 5.55D-04.
     30 vectors produced by pass  4 Test12= 1.38D-14 2.78D-09 XBig12= 2.76D-07 6.46D-05.
     30 vectors produced by pass  5 Test12= 1.38D-14 2.78D-09 XBig12= 2.45D-09 5.68D-06.
     30 vectors produced by pass  6 Test12= 1.38D-14 2.78D-09 XBig12= 1.88D-11 4.40D-07.
     30 vectors produced by pass  7 Test12= 1.38D-14 2.78D-09 XBig12= 1.28D-13 3.39D-08.
      1 vectors produced by pass  8 Test12= 1.38D-14 2.78D-09 XBig12= 9.90D-16 3.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   241 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 2.32D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 2.32D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.26D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.643768D+02  0.135340D+00 -0.156359D+01
      2   0.135340D+00  0.635371D+02  0.418859D+00
      3  -0.156359D+01  0.418859D+00  0.482357D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.291881D-01 -0.167870D+01 -0.132220D+01
      2   0.112484D+00 -0.517726D+00  0.123794D+02
      3   0.484586D+01  0.559822D+01  0.142446D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.220319D+02 -0.149674D+01 -0.231502D+01
      2  -0.176707D+02  0.151278D+01  0.418394D+00
      3  -0.436122D+01 -0.160379D-01  0.189663D+01
      4   0.346680D+01 -0.112219D+02 -0.172573D+01
      5  -0.287854D+01 -0.411842D+01  0.271640D+02
      6  -0.157603D+01 -0.452965D+00  0.563781D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.181038D+00 -0.199452D+01  0.102880D+01 -0.317046D+01  0.149004D+01
      2  -0.199452D+01  0.226644D+01 -0.241202D+00  0.149004D+01  0.446530D+01
      3   0.102880D+01 -0.241202D+00  0.164711D+01 -0.361868D+00  0.124591D+01
                 6             7             8             9            10 
      1  -0.361868D+00  0.190135D+01 -0.541579D+00  0.103691D+01  0.222845D+00
      2   0.124591D+01 -0.541579D+00  0.154627D+01 -0.557119D-01  0.316005D+01
      3  -0.250169D+00  0.103691D+01 -0.557119D-01 -0.722684D+01 -0.995419D+00
                11            12            13            14            15 
      1   0.316005D+01 -0.995419D+00  0.299503D+01 -0.333424D+00  0.628939D-01
      2  -0.156441D+01  0.500742D+00 -0.333424D+00 -0.293494D+01 -0.793257D+00
      3   0.500742D+00 -0.631965D+00  0.628939D-01 -0.793257D+00  0.804075D+00
                16            17            18            19            20 
      1  -0.110145D+01  0.100692D+01 -0.130710D+01 -0.223744D+01 -0.166052D+01
      2   0.100692D+01 -0.117069D+01  0.346399D+00 -0.166052D+01  0.164716D+01
      3  -0.130710D+01  0.346399D+00  0.703894D+01  0.465523D-01  0.945355D-01
                21            22            23            24            25 
      1   0.465523D-01  0.397635D+00  0.166617D+01  0.153826D+00 -0.628421D+00
      2   0.945355D-01  0.166617D+01  0.595379D+01  0.117115D+00  0.179011D+00
      3  -0.315514D+00  0.153826D+00  0.117115D+00  0.609389D+00 -0.199306D+00
                26            27            28            29            30 
      1   0.179011D+00 -0.199306D+00 -0.795389D+01  0.150026D+01  0.542441D+00
      2   0.474378D+00  0.219882D+00  0.150026D+01 -0.277634D+01 -0.182241D+00
      3   0.219882D+00 -0.454762D+00  0.542441D+00 -0.182241D+00 -0.945857D+00
                31            32            33            34            35 
      1  -0.185775D+01 -0.334292D+01  0.582317D-01  0.139531D+01 -0.123444D+00
      2  -0.334292D+01 -0.490257D+00  0.231885D+00 -0.123444D+00  0.188792D+00
      3   0.582317D-01  0.231885D+00  0.493767D+00 -0.164143D+01  0.130151D+01
                36            37            38            39            40 
      1  -0.164143D+01  0.717294D+01  0.729850D+00  0.862916D+00  0.268054D+01
      2   0.130151D+01  0.729850D+00  0.250231D+00 -0.375224D+00  0.893311D+00
      3   0.859079D+00  0.862916D+00 -0.375224D+00 -0.109185D+01 -0.721336D+00
                41            42            43            44            45 
      1   0.893311D+00 -0.721336D+00  0.241274D+01 -0.501079D+00 -0.602011D+00
      2   0.996060D+00  0.288750D+00 -0.501079D+00  0.789724D+00  0.131812D+01
      3   0.288750D+00  0.169022D+01 -0.602011D+00  0.131812D+01  0.391145D+01
                46            47            48            49            50 
      1  -0.204966D+01 -0.165765D+01  0.956616D+00 -0.112293D+01 -0.164403D+01
      2  -0.165765D+01 -0.190078D+01  0.105144D+00 -0.164403D+01  0.495671D+01
      3   0.956616D+00  0.105144D+00 -0.213167D+01  0.375381D+00  0.641532D+00
                51            52            53            54            55 
      1   0.375381D+00  0.111742D+01  0.385654D+00 -0.211654D+01 -0.228099D+01
      2   0.641532D+00  0.385654D+00  0.568971D+00 -0.875186D+00 -0.322994D+01
      3  -0.774415D+00 -0.211654D+01 -0.875186D+00 -0.361281D+01 -0.841111D-01
                56            57            58            59            60 
      1  -0.322994D+01 -0.841111D-01 -0.430467D+01 -0.242901D+01 -0.623079D-01
      2  -0.289520D+01 -0.185075D+00 -0.242901D+01 -0.129839D+02 -0.149235D+00
      3  -0.185075D+00 -0.434403D+00 -0.623079D-01 -0.149235D+00 -0.250209D+01
                61            62            63            64            65 
      1  -0.382662D-01  0.197097D-03 -0.104709D+01  0.347279D+00 -0.566163D+00
      2   0.197097D-03  0.304287D-01 -0.312171D+01 -0.566163D+00  0.433385D+00
      3  -0.104709D+01 -0.312171D+01 -0.425990D-01 -0.117836D+01 -0.415662D-01
                66            67            68            69            70 
      1  -0.117836D+01 -0.109586D+01  0.346123D+00  0.130145D+00 -0.174201D+01
      2  -0.415662D-01  0.346123D+00  0.429092D+00 -0.113691D+01 -0.188503D+00
      3   0.941196D+00  0.130145D+00 -0.113691D+01 -0.497316D+00  0.897228D+00
                71            72            73            74            75 
      1  -0.188503D+00  0.897228D+00  0.104340D-01  0.251160D+00  0.103434D+01
      2  -0.143915D+01 -0.531187D-01  0.251160D+00 -0.327603D+00  0.849586D-01
      3  -0.531187D-01 -0.841390D+01  0.103434D+01  0.849586D-01 -0.637462D+00
                76            77            78            79            80 
      1   0.850869D+00 -0.166636D+00 -0.143329D-01  0.166400D+01 -0.186092D+00
      2  -0.166636D+00 -0.476802D+00  0.102753D+01 -0.186092D+00  0.127516D+01
      3  -0.143329D-01  0.102753D+01  0.555128D+00  0.163011D+00 -0.591606D+00
                81            82            83            84            85 
      1   0.163011D+00 -0.679328D+00 -0.984676D+00 -0.389379D+00 -0.148449D+01
      2  -0.591606D+00 -0.984676D+00 -0.342003D+00  0.491387D-01 -0.204659D-01
      3   0.841545D+01 -0.389379D+00  0.491387D-01 -0.235820D+00  0.379528D-01
                86            87            88            89            90 
      1  -0.204659D-01  0.379528D-01 -0.996453D+00  0.654713D-01 -0.139318D+00
      2  -0.807747D+01 -0.525701D+00  0.654713D-01 -0.119048D+01 -0.116253D+01
      3  -0.525701D+00 -0.109577D+01 -0.139318D+00 -0.116253D+01  0.539467D-01
                91            92            93            94            95 
      1   0.231101D+01  0.173564D+01 -0.255708D+00  0.429209D+01  0.188674D+00
      2   0.173564D+01  0.788355D+00  0.824092D-01  0.188674D+00  0.456732D+01
      3  -0.255708D+00  0.824092D-01 -0.329483D+00 -0.214509D+00  0.143810D+00
                96            97            98            99           100 
      1  -0.214509D+00 -0.433215D+00 -0.126304D+00 -0.561330D+00  0.444908D+00
      2   0.143810D+00 -0.126304D+00 -0.657688D-01  0.497577D+00  0.811046D+00
      3   0.847616D+00 -0.561330D+00  0.497577D+00  0.992409D-01  0.832899D+00
               101           102           103           104           105 
      1   0.811046D+00  0.832899D+00  0.658932D+00  0.437520D+00  0.427039D+00
      2   0.764576D+00  0.723100D+00  0.437520D+00  0.111308D+01  0.816004D+00
      3   0.723100D+00  0.126256D+01  0.427039D+00  0.816004D+00  0.791530D+00
               106           107           108           109           110 
      1   0.160836D+01  0.530797D+00  0.156073D+01  0.266370D+01  0.239675D+01
      2   0.530797D+00  0.228926D+01  0.190949D+01  0.239675D+01  0.296356D+01
      3   0.156073D+01  0.190949D+01  0.554358D+01 -0.112304D+01 -0.934396D+00
               111           112           113           114           115 
      1  -0.112304D+01  0.250187D+01  0.200162D+01 -0.783534D+00 -0.202191D+01
      2  -0.934396D+00  0.200162D+01  0.330052D+01 -0.100396D+01 -0.121967D+01
      3   0.134180D+01 -0.783534D+00 -0.100396D+01  0.109523D+01  0.136457D+01
               116           117           118           119           120 
      1  -0.121967D+01  0.136457D+01  0.220922D+01 -0.491271D+00 -0.127855D+01
      2  -0.200646D+01  0.146322D+01 -0.491271D+00  0.692624D+00  0.319677D+00
      3   0.146322D+01 -0.163040D+01 -0.127855D+01  0.319677D+00  0.156136D+01
               121           122           123           124           125 
      1  -0.134080D+01  0.913028D+00  0.912418D+00 -0.313745D+01  0.718624D+00
      2   0.913028D+00 -0.818495D+00 -0.903469D+00  0.718624D+00 -0.129044D+01
      3   0.912418D+00 -0.903469D+00 -0.176720D+01  0.259168D+01 -0.119633D+01
               126 
      1   0.259168D+01
      2  -0.119633D+01
      3  -0.454039D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.180016D+01  0.432360D+00  0.120320D+01 -0.137266D+01  0.671820D+01
      2   0.181244D+01 -0.152105D+00  0.113600D+01 -0.103915D+01  0.330494D+00
      3   0.227313D+01  0.702703D+00 -0.634889D+00  0.645541D+01 -0.797164D+01
                 6             7             8             9            10 
      1  -0.189336D+01  0.304159D+00  0.221188D+01 -0.602960D+01 -0.149998D+01
      2  -0.485160D+00 -0.319313D+01  0.531798D+00 -0.652416D+01  0.254685D+01
      3  -0.802217D+00 -0.183025D+01 -0.168235D+01 -0.467055D+00  0.867261D+00
                11            12            13            14            15 
      1   0.627032D+00 -0.752478D+00  0.570771D+00  0.882146D-01 -0.670870D+00
      2  -0.658883D+00  0.369851D+01  0.200805D+01 -0.163193D+01  0.111476D+01
      3  -0.567931D+01  0.496513D+00 -0.481255D+00  0.112022D+01  0.825342D+00
                16            17            18            19            20 
      1  -0.119293D+01  0.459521D+01  0.181942D+00  0.809315D+00  0.702963D+00
      2  -0.301624D+01  0.232398D+00  0.580751D+00 -0.510715D+01 -0.101766D+00
      3  -0.314498D+00  0.867754D+00  0.559249D+00 -0.561592D+01 -0.373024D-01
                21            22            23            24            25 
      1   0.645678D+00  0.176379D+01 -0.293412D+00  0.917223D+01 -0.934307D-01
      2  -0.550369D+01 -0.512757D+00  0.109620D+01 -0.228470D+01 -0.177619D+02
      3  -0.206888D+00 -0.286702D+00  0.968378D+01 -0.152189D+01  0.178832D+01
                26            27            28            29            30 
      1   0.917190D+01  0.546811D+00 -0.921360D+00 -0.916846D+00  0.266315D+01
      2  -0.208932D+01  0.379901D+01  0.600992D+00  0.280353D+00  0.742349D+01
      3  -0.199181D+01  0.105427D+01 -0.578376D+01 -0.148367D+02  0.168358D+00
                31            32            33            34            35 
      1  -0.550216D+00 -0.709300D+00 -0.396588D+01  0.752927D+00  0.209207D+01
      2   0.826281D+00 -0.245701D+00 -0.623135D+00  0.531833D+01 -0.937463D+00
      3  -0.106749D+02 -0.738459D+01  0.575866D+00  0.453265D+00  0.205491D+01
                36            37            38            39            40 
      1  -0.626435D+00 -0.248492D+00 -0.348683D+00  0.759586D-01  0.120236D+01
      2  -0.252375D+01  0.137810D+01 -0.174271D+01  0.283336D+01 -0.197428D+01
      3   0.186467D+01 -0.673097D+01 -0.748755D+01  0.179802D+01  0.188323D+00
                41            42            43            44            45 
      1  -0.976206D+00 -0.253089D+01  0.162185D+01  0.174402D+01  0.103640D+01
      2   0.132088D+01  0.548847D+01 -0.677903D+01  0.386365D+01  0.113361D+02
      3  -0.475064D+01 -0.184584D+01  0.160469D+01 -0.245582D+01 -0.464888D+01
                46            47            48            49            50 
      1  -0.209686D+01 -0.106617D+01  0.517063D+01 -0.208668D+01 -0.343298D+01
      2  -0.420096D-01  0.139193D+01  0.370682D+01  0.255776D+00  0.805161D+00
      3  -0.471726D+01 -0.106085D+02  0.119834D+01  0.230956D+01 -0.240739D+01
                51            52            53            54            55 
      1  -0.282349D+01  0.562464D+01  0.703301D+01  0.687252D+01  0.230239D+00
      2  -0.725446D+00 -0.356308D+01 -0.598169D+00  0.283971D+00  0.369623D+00
      3   0.587743D+00  0.270940D+01  0.103455D+01 -0.505179D+01  0.280623D+00
                56            57            58            59            60 
      1   0.311829D+00 -0.313124D+01 -0.150628D-01  0.103947D+01 -0.111408D+02
      2   0.229141D+00  0.510545D+01 -0.136445D+01 -0.461081D+00  0.466863D+01
      3  -0.487267D+01 -0.154467D+00  0.976500D+01 -0.183823D+02  0.224290D+00
                61            62            63            64            65 
      1  -0.472965D+00  0.113550D+01  0.130509D+00  0.350254D+00 -0.747442D+00
      2   0.235321D+01  0.463031D+01 -0.100663D+01  0.459696D+00  0.126624D-01
      3  -0.103440D+01  0.239510D+00 -0.441097D+01  0.307414D+00 -0.691856D+00
                66            67            68            69            70 
      1   0.202924D+00 -0.519357D+00 -0.348922D+00 -0.177312D+00  0.101823D+00
      2   0.576464D+00 -0.281835D+00  0.328825D+00 -0.520326D+00 -0.246073D+01
      3  -0.245228D+00  0.124075D+01 -0.206248D+00  0.268427D+00 -0.960958D-01
                71            72            73            74            75 
      1   0.299883D+01  0.103481D+01  0.102154D+01 -0.483035D+00 -0.204178D+00
      2  -0.151403D+00 -0.135260D+01  0.145285D+01  0.986923D-01 -0.249856D+00
      3   0.335621D+00  0.424508D+00 -0.109602D+00 -0.615983D+00 -0.952452D+00
                76            77            78            79            80 
      1  -0.204449D+00  0.514227D+00  0.105678D+00  0.328342D-01  0.301215D+01
      2  -0.382541D+00  0.152228D+01  0.599394D+00 -0.359493D+01 -0.447429D+00
      3   0.238458D+00  0.627042D+00 -0.121791D+01 -0.111234D+01 -0.127819D+01
                81            82            83            84            85 
      1   0.687457D+01 -0.105851D+01 -0.897806D-01 -0.341465D+00 -0.227241D-01
      2   0.964060D+01 -0.247947D+00  0.351181D+00  0.439191D+00  0.319611D+00
      3   0.559281D+00  0.313337D+01  0.144186D+01  0.507445D+00  0.501728D+01
                86            87            88            89            90 
      1  -0.412164D+01 -0.370898D+01 -0.105789D+00 -0.100797D+01 -0.601600D+00
      2   0.138850D+00 -0.103583D+01 -0.803303D+00 -0.110395D+01  0.927717D-01
      3   0.100407D+02  0.618953D+00  0.157949D+01  0.140432D+01  0.139484D+01
                91            92            93            94            95 
      1   0.941709D+00  0.717662D+00  0.903558D+00  0.728449D+00  0.100730D+01
      2  -0.724093D+00 -0.520618D+00 -0.147467D+01 -0.361971D+00 -0.666780D+00
      3   0.833928D+01  0.919829D+01 -0.359177D+00  0.119518D+02  0.146669D+02
                96            97            98            99           100 
      1  -0.105197D+01  0.824216D+00  0.106840D+01  0.125090D+00 -0.155766D+01
      2  -0.218365D+01 -0.212300D+01 -0.147312D+01  0.142623D+00 -0.527344D+00
      3   0.113887D+00 -0.863620D+00 -0.101379D+01 -0.272864D+00  0.838914D+00
               101           102           103           104           105 
      1  -0.763786D+00 -0.311311D+01 -0.514519D+00 -0.185756D+01 -0.216409D+01
      2   0.162927D+00  0.471435D+00  0.106841D+00 -0.661354D-01  0.406861D+00
      3   0.912682D+00  0.119677D+01  0.180788D+01  0.654811D+00  0.611793D+00
               106           107           108           109           110 
      1  -0.384480D+01 -0.202812D+01 -0.115421D+02  0.233718D+01  0.185082D+01
      2  -0.172563D+01  0.535340D+00  0.780226D+00  0.759980D+00 -0.186256D+00
      3   0.331194D+01  0.182856D+00  0.320794D+01  0.583797D+01  0.292369D+01
               111           112           113           114           115 
      1  -0.350352D+01  0.179922D+01  0.187659D+01 -0.255535D+01 -0.299566D+01
      2   0.863172D+00  0.247891D-01  0.357800D-01  0.674084D+00 -0.828752D+00
      3  -0.218652D+01  0.577626D+01  0.257081D+01 -0.155639D+01 -0.480733D+01
               116           117           118           119           120 
      1  -0.177103D+01  0.297001D+01 -0.107538D+00 -0.226922D+00  0.180902D+00
      2   0.376823D+00 -0.743930D+00 -0.351292D+01  0.104817D+01  0.509964D+01
      3  -0.170361D+01  0.251270D+01  0.101379D+01 -0.212085D+01 -0.836590D+00
               121           122           123           124           125 
      1   0.200133D-02  0.283285D+00 -0.720278D+00 -0.491100D+00  0.151570D+01
      2   0.237563D+01 -0.250685D+01 -0.509395D+01  0.598437D+01 -0.343507D+01
      3  -0.111402D+01  0.180418D+01  0.233580D+01 -0.138856D+01  0.400604D+01
               126 
      1  -0.762167D+00
      2  -0.137229D+02
      3   0.327410D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.170273D+02 -0.994859D+00 -0.494454D+00 -0.830794D+01  0.131437D+02
      2   0.791944D+01 -0.203328D+01 -0.258958D+01  0.387067D+01 -0.182658D+02
      3   0.910788D+01  0.302813D+01  0.308404D+01  0.443727D+01  0.512209D+01
      4  -0.284352D+01 -0.159104D+00 -0.409172D+00  0.718997D+01  0.758506D+01
      5   0.238289D+01 -0.234530D+00 -0.186816D+01 -0.810153D+00  0.233548D+01
      6  -0.388308D+01  0.286216D+01 -0.212556D+01  0.102557D+01 -0.375761D+01
                 6             7             8             9            10 
      1   0.118118D+01  0.603388D+01  0.685176D+00  0.138960D+02 -0.561600D+01
      2  -0.228452D+01 -0.341568D+01 -0.194689D+01  0.370152D+01  0.656605D+01
      3   0.110334D+01 -0.261820D+01  0.126171D+01 -0.175975D+02 -0.950052D+00
      4   0.238171D+01 -0.232763D+01  0.401223D+01 -0.176055D+01  0.117493D+01
      5  -0.109618D+01  0.316515D+01 -0.283426D+00 -0.144482D+02 -0.340870D+00
      6   0.159198D+01 -0.115468D+01  0.270625D+00  0.560113D+01  0.137698D+01
                11            12            13            14            15 
      1   0.180962D+01 -0.132483D+01  0.601823D+00  0.265690D+01  0.142739D+01
      2  -0.151670D+01 -0.892788D-01  0.122544D-01 -0.686707D+01 -0.213606D+00
      3  -0.292919D+00  0.141411D+01 -0.614077D+00  0.421017D+01 -0.121378D+01
      4   0.273763D+01  0.717575D+00 -0.688758D+01  0.277314D+00 -0.772962D+00
      5   0.663540D+00  0.129349D+01 -0.446597D+00 -0.184931D+00  0.119961D+01
      6  -0.186811D+01  0.747220D-01 -0.216347D+01  0.279518D+00 -0.293573D+01
                16            17            18            19            20 
      1  -0.543195D+01  0.159940D+01  0.606981D+01 -0.439289D+01  0.925718D+01
      2   0.387228D+00 -0.313181D+01  0.111287D+02  0.216078D+00 -0.953677D+01
      3   0.504472D+01  0.153241D+01 -0.171985D+02  0.417681D+01  0.279593D+00
      4  -0.147906D+01 -0.980369D+00  0.166727D+01  0.230299D+01 -0.116236D+02
      5  -0.201818D+01  0.128768D+00  0.783171D+01  0.207857D+00 -0.182297D+01
      6   0.957903D+00  0.744730D+00  0.567450D+00 -0.423131D+00  0.275531D+00
                21            22            23            24            25 
      1  -0.868278D+00  0.128975D+01  0.819436D+01  0.327727D+00  0.566800D+00
      2  -0.200895D+01 -0.418604D+01 -0.194124D+02  0.736146D+00 -0.150132D+01
      3   0.287723D+01  0.289629D+01  0.112180D+02 -0.106387D+01  0.934519D+00
      4  -0.967390D+00 -0.208986D+02 -0.227405D+02 -0.290075D+00 -0.249596D+00
      5  -0.689976D+01 -0.201526D+01 -0.148860D+01 -0.231689D+01  0.194340D+01
      6   0.882727D+00 -0.722304D+00 -0.173443D+01 -0.139656D+02 -0.321103D+00
                26            27            28            29            30 
      1  -0.219368D+01 -0.446690D+01  0.409151D+02 -0.714418D+01 -0.100130D+01
      2   0.956721D+00 -0.640735D+01 -0.248481D+02  0.114182D+01  0.175751D+01
      3   0.123696D+01  0.108743D+02 -0.160670D+02  0.600237D+01 -0.756211D+00
      4   0.216147D+01 -0.233121D+01 -0.190724D+02  0.175064D+02  0.118906D+01
      5  -0.165519D+01  0.315004D+01 -0.240492D+01  0.571565D+00  0.139577D+02
      6   0.330690D+01 -0.538924D+00  0.817994D+00 -0.500018D+00 -0.466006D+01
                31            32            33            34            35 
      1   0.474239D+01  0.866791D+01 -0.116067D+01 -0.100181D+01  0.217528D+00
      2  -0.656858D+01 -0.190480D+01  0.506096D+00  0.169746D+01  0.300403D+00
      3   0.182620D+01 -0.676311D+01  0.654577D+00 -0.695651D+00 -0.517931D+00
      4   0.146466D+02 -0.528152D+01 -0.119254D+01  0.125357D+01 -0.164804D+01
      5  -0.631077D+00 -0.137517D+01 -0.318408D+01  0.134304D+02 -0.608841D+01
      6  -0.683234D+00  0.111245D+01  0.815271D+01 -0.203773D+01  0.570536D+01
                36            37            38            39            40 
      1   0.449872D+01  0.473233D+02  0.399519D+01  0.508659D+01  0.145836D+02
      2  -0.760405D+01 -0.244579D+02 -0.201660D+01 -0.192698D+01 -0.914171D+01
      3   0.310533D+01 -0.228654D+02 -0.197859D+01 -0.315960D+01 -0.544191D+01
      4  -0.552047D+01  0.746110D+00  0.111971D+02 -0.353816D+01  0.816350D+01
      5  -0.466765D+01  0.543457D+01 -0.282806D+01  0.443492D+01 -0.443143D+01
      6   0.137205D+01 -0.897193D+00 -0.816139D-01  0.115188D+01  0.192164D+01
                41            42            43            44            45 
      1   0.292484D+01 -0.284810D+01  0.857675D+01 -0.165361D+01 -0.416622D+01
      2   0.329748D+01  0.230477D+01 -0.665374D+01  0.109222D+01  0.333213D-01
      3  -0.622232D+01  0.543324D+00 -0.192301D+01  0.561394D+00  0.413290D+01
      4   0.538113D+01  0.332704D+01 -0.511002D+01  0.411437D+01  0.788890D+01
      5   0.327473D+01  0.965166D+01  0.254252D+00  0.758763D+01  0.201525D+02
      6  -0.146148D+01  0.154043D+01  0.163206D+01  0.220758D+01 -0.507832D+01
                46            47            48            49            50 
      1   0.124874D+02  0.202965D+01  0.974337D+00  0.197517D+01 -0.166653D+02
      2  -0.111741D+02 -0.602209D+01  0.159322D+01 -0.554115D+01  0.266810D+02
      3  -0.131330D+01  0.399244D+01 -0.256756D+01  0.356598D+01 -0.100157D+02
      4  -0.781478D+01 -0.507627D+01  0.279846D+01  0.112673D+01 -0.543955D+01
      5   0.158497D+01  0.144117D+01  0.852877D+00  0.108602D+01  0.772253D+00
      6   0.426705D+01  0.274344D+01 -0.911743D+01  0.317153D+01  0.412980D+01
                51            52            53            54            55 
      1  -0.847853D+00 -0.643303D+00  0.615369D+00  0.176693D+00  0.111752D+02
      2   0.321634D+01  0.316369D+01  0.338267D+01 -0.124483D+01 -0.196778D+01
      3  -0.236848D+01 -0.252038D+01 -0.399804D+01  0.106814D+01 -0.920743D+01
      4   0.156822D+01  0.378893D+01  0.215058D+01 -0.912739D+01  0.173462D+02
      5  -0.234196D+01  0.120250D+01 -0.344348D+01 -0.327241D+01  0.135433D+01
      6   0.227951D+01 -0.103506D+02 -0.171514D+01 -0.106399D+02  0.724802D+00
                56            57            58            59            60 
      1   0.485026D+01 -0.965019D-01  0.795014D+01 -0.221797D+02 -0.698066D+00
      2   0.329018D+01  0.456055D+00  0.257870D+01  0.421409D+02 -0.594254D-01
      3  -0.814044D+01 -0.359553D+00 -0.105288D+02 -0.199612D+02  0.757492D+00
      4   0.221589D+02  0.763648D+00  0.239906D+02  0.456561D+02  0.127484D+01
      5   0.128228D+01  0.809354D+01  0.137653D+01  0.264121D+01  0.943238D+01
      6   0.629486D+00  0.423778D+01  0.124282D+01  0.162753D+01  0.175819D+02
                61            62            63            64            65 
      1   0.421150D+00 -0.138804D+00 -0.437829D+01  0.735638D+00  0.430739D-01
      2   0.437969D+00 -0.469824D+00  0.259245D+01 -0.401806D+01  0.815274D-01
      3  -0.859120D+00  0.608628D+00  0.178584D+01  0.328243D+01 -0.124601D+00
      4   0.868374D-01 -0.347468D+00  0.107374D+02 -0.347896D+00  0.123609D+01
      5   0.885235D+01  0.108076D+02  0.326727D+00 -0.231877D+01 -0.465577D-01
      6   0.384671D+01  0.141037D+02  0.569436D+00 -0.254696D+00  0.256720D+00
                66            67            68            69            70 
      1  -0.497897D+00 -0.202332D+00 -0.357692D+01 -0.425699D+00  0.111465D+01
      2   0.177369D+01  0.981675D+00  0.167445D+00 -0.117249D+01  0.259734D+01
      3  -0.127580D+01 -0.779343D+00  0.340948D+01  0.159819D+01 -0.371199D+01
      4  -0.266924D+00  0.283726D+01 -0.432778D+00 -0.662519D+00  0.696679D+00
      5   0.651457D+01  0.516707D+00 -0.974378D+00 -0.885081D+00  0.571773D+01
      6   0.182616D+00 -0.236028D+00  0.582136D+00  0.625050D+01 -0.377552D-01
                71            72            73            74            75 
      1   0.758034D+00 -0.164980D+02  0.438286D+00  0.527781D+00  0.412722D+01
      2  -0.922549D+00 -0.163217D+02 -0.338123D+01 -0.143058D+00 -0.100529D+01
      3   0.164515D+00  0.328197D+02  0.294294D+01 -0.384723D+00 -0.312192D+01
      4  -0.500873D+00 -0.758500D+00  0.626708D+00  0.495935D+00 -0.120870D+01
      5  -0.575015D-01 -0.714648D+01  0.188381D+01 -0.157003D+00  0.472874D+01
      6   0.432214D+01 -0.181754D+01 -0.917459D+00 -0.738607D+00  0.500795D+00
                76            77            78            79            80 
      1   0.198200D+01 -0.442878D+01  0.207449D+00  0.508636D+01  0.157476D+01
      2  -0.129321D+01  0.189947D+01 -0.146376D+01 -0.269182D+01 -0.746907D+00
      3  -0.688791D+00  0.252931D+01  0.125631D+01 -0.239454D+01 -0.827857D+00
      4   0.101475D+00 -0.753320D+00  0.254586D+01 -0.191982D+01  0.253420D+01
      5  -0.163889D-01  0.234934D+01  0.133744D+01  0.491872D+01 -0.136922D+01
      6   0.197241D+00 -0.621533D+00  0.488033D+01 -0.266878D+00  0.550921D+01
                81            82            83            84            85 
      1  -0.185283D+02 -0.103560D+01 -0.399259D+01 -0.944409D+00 -0.493022D+01
      2  -0.123452D+02  0.370810D+01  0.287459D+01  0.858950D+00  0.290783D+01
      3   0.308735D+02 -0.267250D+01  0.111801D+01  0.854589D-01  0.202240D+01
      4  -0.827458D-02 -0.185086D+01  0.401688D+01  0.581056D+00  0.523841D+01
      5   0.185070D+02 -0.802288D+00 -0.474444D-01  0.547624D+00 -0.408107D-01
      6  -0.983770D+01  0.683279D+00 -0.189371D+00  0.475964D+00  0.344724D-01
                86            87            88            89            90 
      1  -0.179837D+02 -0.615472D+00 -0.246622D+01 -0.221908D+01 -0.469672D+01
      2   0.309057D+02  0.224894D+01  0.165400D+01  0.387343D+01  0.278601D+01
      3  -0.129220D+02 -0.163347D+01  0.812223D+00 -0.165435D+01  0.191071D+01
      4  -0.173452D+02 -0.112491D+01  0.102238D+01 -0.279647D+01 -0.203856D+01
      5  -0.106050D+01 -0.237924D+01  0.647561D+00 -0.265600D+01  0.956852D-01
      6   0.482483D+00  0.515862D+01  0.315046D+00  0.581570D+01  0.141658D+01
                91            92            93            94            95 
      1  -0.112583D+02 -0.260469D+01  0.240392D+00 -0.122177D+02 -0.633444D+01
      2   0.956045D+01  0.341467D+00 -0.183813D+00  0.662604D+01  0.100760D+02
      3   0.169781D+01  0.226323D+01 -0.565787D-01  0.559162D+01 -0.374155D+01
      4   0.157867D+00 -0.698248D+00 -0.460289D+00  0.751649D+01 -0.149458D+02
      5   0.100251D+01  0.333380D+00 -0.170287D+01  0.106385D+01  0.128065D+00
      6  -0.530052D+00 -0.960910D-03 -0.185600D+01 -0.313273D+00  0.461724D+00
                96            97            98            99           100 
      1   0.292171D+00  0.106680D+01  0.146915D+00 -0.100456D+01 -0.610228D+00
      2  -0.232487D+00 -0.771975D+00 -0.172145D+00  0.336957D+00  0.965583D+00
      3  -0.596838D-01 -0.294821D+00  0.252306D-01  0.667604D+00 -0.355356D+00
      4  -0.694583D+00 -0.337741D+00  0.117751D+00 -0.211531D+01  0.255029D+01
      5  -0.379192D+01  0.201942D+01 -0.180049D+01  0.496734D-01  0.249277D+01
      6   0.166277D+01 -0.156389D+01  0.243168D+01  0.907877D-01  0.297364D+01
               101           102           103           104           105 
      1  -0.115057D+01 -0.657752D+00 -0.202640D+00 -0.298710D+01 -0.197940D+01
      2   0.221264D+01  0.383722D+00  0.923141D+00  0.365604D+01  0.265579D+01
      3  -0.106208D+01  0.274030D+00 -0.720500D+00 -0.668938D+00 -0.676394D+00
      4   0.455812D+01  0.311739D+01  0.387132D+01  0.265481D+01  0.232547D+01
      5   0.170339D+01  0.400826D+01  0.591472D+00  0.157515D+01  0.142774D+01
      6   0.306742D+01  0.540504D+01  0.221861D+01  0.369520D+01  0.602472D+01
               106           107           108           109           110 
      1  -0.159623D+00 -0.532043D+01 -0.769401D+01  0.417431D+00 -0.335129D+01
      2  -0.897932D+00  0.480309D+01 -0.169189D+01  0.515767D+01  0.964891D+01
      3   0.105755D+01  0.517343D+00  0.938590D+01 -0.557510D+01 -0.629762D+01
      4   0.476832D+01  0.423106D+01  0.574226D+01  0.118932D+02  0.128760D+02
      5   0.388204D+01  0.280475D+01  0.696972D+01 -0.386992D+01 -0.299037D+01
      6   0.616712D+01  0.916774D+01  0.201215D+02 -0.616194D+01 -0.586569D+01
               111           112           113           114           115 
      1   0.317864D+00 -0.188430D+01 -0.588399D+01  0.180736D+01  0.131558D+01
      2  -0.234089D+01  0.653793D+01  0.129138D+02 -0.420533D+01 -0.265376D+01
      3   0.202303D+01 -0.465363D+01 -0.702986D+01  0.239797D+01  0.133818D+01
      4  -0.519547D+01  0.108003D+02  0.103767D+02 -0.411241D+01 -0.692855D+01
      5   0.395138D+01 -0.148417D+01 -0.266583D+01  0.176352D+01  0.394118D+01
      6   0.630913D+01 -0.474188D+01 -0.682735D+01  0.573448D+01  0.674135D+01
               116           117           118           119           120 
      1   0.357684D+01 -0.314215D+01  0.122837D+02 -0.309412D+01 -0.694576D+01
      2  -0.564740D+01  0.237842D+01 -0.716412D+01  0.158714D+01  0.436404D+01
      3   0.207057D+01  0.763722D+00 -0.511962D+01  0.150697D+01  0.258172D+01
      4  -0.605943D+01  0.616324D+01 -0.473356D+01  0.431130D+01  0.329776D+01
      5   0.334083D+01 -0.368180D+01 -0.817054D+01  0.255047D+01  0.103233D+02
      6   0.849010D+01 -0.748734D+01  0.222381D+01 -0.590392D+00 -0.146161D+01
               121           122           123           124           125 
      1  -0.547004D+01  0.209415D+01  0.305274D+01 -0.134367D+02  0.207235D+01
      2   0.247291D+01 -0.571723D+00 -0.147798D+01  0.969094D+01 -0.165024D+01
      3   0.299713D+01 -0.152242D+01 -0.157476D+01  0.374573D+01 -0.422103D+00
      4   0.668030D+01 -0.485711D+01 -0.613672D+01  0.673570D+01 -0.698901D+01
      5   0.524131D+01 -0.532681D+01 -0.881699D+01  0.164203D+02 -0.718047D+01
      6  -0.251528D+01  0.245041D+01  0.427896D+01 -0.379220D+01  0.317675D+01
               126 
      1   0.777686D+01
      2  -0.949944D+01
      3   0.172258D+01
      4  -0.853882D+01
      5  -0.254301D+02
      6   0.607964D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 21:47:06 2021, MaxMem=  5368709120 cpu:            3218.3 elap:             403.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.50530 -19.48789 -19.45507 -14.64193 -10.58247
 Alpha  occ. eigenvalues --  -10.50904 -10.50575  -1.23905  -1.17233  -1.14795
 Alpha  occ. eigenvalues --   -1.05514  -0.89160  -0.79696  -0.73268  -0.68603
 Alpha  occ. eigenvalues --   -0.66033  -0.63711  -0.60385  -0.58978  -0.56961
 Alpha  occ. eigenvalues --   -0.55964  -0.53039  -0.49978  -0.46924  -0.43900
 Alpha  occ. eigenvalues --   -0.43564  -0.42058  -0.37966
 Alpha virt. eigenvalues --    0.02901   0.04936   0.06253   0.06418   0.07983
 Alpha virt. eigenvalues --    0.09605   0.10228   0.10692   0.11956   0.12446
 Alpha virt. eigenvalues --    0.14367   0.15148   0.15481   0.16716   0.17572
 Alpha virt. eigenvalues --    0.19140   0.19583   0.20632   0.22710   0.23370
 Alpha virt. eigenvalues --    0.24559   0.25235   0.26735   0.27365   0.28055
 Alpha virt. eigenvalues --    0.28464   0.30507   0.31549   0.31877   0.32333
 Alpha virt. eigenvalues --    0.34128   0.34357   0.35366   0.36085   0.37021
 Alpha virt. eigenvalues --    0.38036   0.39352   0.40306   0.40673   0.41050
 Alpha virt. eigenvalues --    0.42484   0.43631   0.44481   0.45063   0.45243
 Alpha virt. eigenvalues --    0.45915   0.47455   0.49346   0.49933   0.50575
 Alpha virt. eigenvalues --    0.51841   0.52254   0.53270   0.53626   0.54403
 Alpha virt. eigenvalues --    0.55447   0.56413   0.57403   0.58296   0.58829
 Alpha virt. eigenvalues --    0.60136   0.61005   0.61956   0.63630   0.65060
 Alpha virt. eigenvalues --    0.66233   0.66964   0.67638   0.69533   0.69831
 Alpha virt. eigenvalues --    0.71085   0.71671   0.72944   0.74225   0.75548
 Alpha virt. eigenvalues --    0.76674   0.78454   0.80002   0.80772   0.81917
 Alpha virt. eigenvalues --    0.82588   0.83600   0.84859   0.88547   0.91735
 Alpha virt. eigenvalues --    0.93806   0.97826   0.98899   1.02077   1.07266
 Alpha virt. eigenvalues --    1.08292   1.08785   1.09307   1.11605   1.14910
 Alpha virt. eigenvalues --    1.15284   1.18407   1.19468   1.20509   1.23794
 Alpha virt. eigenvalues --    1.26695   1.27543   1.33483   1.36229   1.43099
 Alpha virt. eigenvalues --    1.45530   1.50174   1.51736   1.55094   1.57521
 Alpha virt. eigenvalues --    1.58109   1.59205   1.61895   1.67161   1.71163
 Alpha virt. eigenvalues --    1.72251   1.75406   1.77474   1.81181   1.82541
 Alpha virt. eigenvalues --    1.87666   1.89004   1.90915   1.92338   1.93191
 Alpha virt. eigenvalues --    1.94677   1.98405   2.00314   2.02222   2.03738
 Alpha virt. eigenvalues --    2.06252   2.07901   2.09385   2.12643   2.14011
 Alpha virt. eigenvalues --    2.15574   2.16263   2.18457   2.22610   2.24715
 Alpha virt. eigenvalues --    2.25719   2.30243   2.33563   2.36651   2.39297
 Alpha virt. eigenvalues --    2.42246   2.45230   2.49194   2.52081   2.53594
 Alpha virt. eigenvalues --    2.59613   2.63118   2.66404   2.78511   2.90256
 Alpha virt. eigenvalues --    2.93539   2.95746   2.97177   3.03240   3.04443
 Alpha virt. eigenvalues --    3.07544   3.09368   3.14438   3.14773   3.18037
 Alpha virt. eigenvalues --    3.22740   3.25038   3.29044   3.34301   3.43770
 Alpha virt. eigenvalues --    3.51595   3.55308   3.60983   3.67657   3.88254
 Alpha virt. eigenvalues --    3.96291   4.00556
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.354244   0.189154  -0.075192   0.000154   0.330696  -0.053571
     2  C    0.189154   5.885773  -0.325793  -0.047827  -0.095187   0.138033
     3  C   -0.075192  -0.325793   5.678608   0.232676  -0.013205  -0.149505
     4  O    0.000154  -0.047827   0.232676   7.836052   0.004271   0.010878
     5  O    0.330696  -0.095187  -0.013205   0.004271   7.868600   0.002663
     6  N   -0.053571   0.138033  -0.149505   0.010878   0.002663   6.974430
     7  O   -0.022857  -0.021977   0.440384   0.010027   0.008459   0.017680
     8  H    0.033268   0.350062  -0.017498  -0.005083  -0.018657   0.006104
     9  H    0.387781   0.002743   0.043694  -0.011416  -0.079847  -0.021973
    10  H    0.349379   0.040120  -0.090064   0.009047   0.036832   0.007581
    11  H    0.005998  -0.019605   0.098304   0.220346  -0.001450  -0.032164
    12  H   -0.030346   0.029078   0.035095  -0.012782   0.000542   0.238063
    13  H   -0.001598   0.129580   0.003354   0.001147   0.001503   0.092669
    14  H    0.002415   0.011243   0.006788  -0.000585   0.300668  -0.002004
               7          8          9         10         11         12
     1  C   -0.022857   0.033268   0.387781   0.349379   0.005998  -0.030346
     2  C   -0.021977   0.350062   0.002743   0.040120  -0.019605   0.029078
     3  C    0.440384  -0.017498   0.043694  -0.090064   0.098304   0.035095
     4  O    0.010027  -0.005083  -0.011416   0.009047   0.220346  -0.012782
     5  O    0.008459  -0.018657  -0.079847   0.036832  -0.001450   0.000542
     6  N    0.017680   0.006104  -0.021973   0.007581  -0.032164   0.238063
     7  O    7.867515  -0.013354  -0.004754  -0.017111  -0.019754  -0.006762
     8  H   -0.013354   0.667841   0.015512  -0.002949   0.001759   0.006806
     9  H   -0.004754   0.015512   0.901871  -0.143489   0.003180  -0.014822
    10  H   -0.017111  -0.002949  -0.143489   0.967995  -0.001675   0.008107
    11  H   -0.019754   0.001759   0.003180  -0.001675   0.477936  -0.023526
    12  H   -0.006762   0.006806  -0.014822   0.008107  -0.023526   0.705138
    13  H    0.001101  -0.028273   0.003060  -0.004685   0.009275  -0.112588
    14  H    0.000604  -0.004536   0.022048  -0.063065   0.000095  -0.001726
              13         14
     1  C   -0.001598   0.002415
     2  C    0.129580   0.011243
     3  C    0.003354   0.006788
     4  O    0.001147  -0.000585
     5  O    0.001503   0.300668
     6  N    0.092669  -0.002004
     7  O    0.001101   0.000604
     8  H   -0.028273  -0.004536
     9  H    0.003060   0.022048
    10  H   -0.004685  -0.063065
    11  H    0.009275   0.000095
    12  H   -0.112588  -0.001726
    13  H    0.738990   0.001199
    14  H    0.001199   0.499070
 Mulliken charges:
               1
     1  C    0.530473
     2  C   -0.265394
     3  C    0.132355
     4  O   -0.246904
     5  O   -0.345890
     6  N   -0.228885
     7  O   -0.239203
     8  H    0.008999
     9  H   -0.103588
    10  H   -0.096022
    11  H    0.281281
    12  H    0.179722
    13  H    0.165267
    14  H    0.227787
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.330864
     2  C   -0.256395
     3  C    0.132355
     4  O    0.034377
     5  O   -0.118102
     6  N    0.116105
     7  O   -0.239203
 Electronic spatial extent (au):  <R**2>=            829.8911
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.4004    Y=              2.4233    Z=             -1.1474  Tot=              4.3303
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -51.8069   YY=            -42.6760   ZZ=            -37.6410
   XY=             -4.7879   XZ=             -3.4250   YZ=              1.0568
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.7656   YY=              1.3653   ZZ=              6.4003
   XY=             -4.7879   XZ=             -3.4250   YZ=              1.0568
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              9.3779  YYY=             13.5858  ZZZ=             -0.7732  XYY=             12.7140
  XXY=              1.8537  XXZ=            -14.0431  XZZ=              5.8940  YZZ=              1.6616
  YYZ=              0.3870  XYZ=              2.6103
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -710.0145 YYYY=           -289.2760 ZZZZ=            -63.1420 XXXY=            -23.2348
 XXXZ=            -39.3498 YYYX=             -9.0160 YYYZ=              1.6435 ZZZX=             -4.2264
 ZZZY=              3.1643 XXYY=           -151.9651 XXZZ=           -107.2359 YYZZ=            -55.0837
 XXYZ=              7.9573 YYXZ=             -5.4060 ZZXY=             -0.1851
 N-N= 3.218548095216D+02 E-N=-1.576095230417D+03  KE= 3.943566320517D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 21:47:06 2021, MaxMem=  5368709120 cpu:               0.9 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.30988813D+00 9.57809582D-01-4.46868773D-01
 Polarizability= 6.00135689D+01 2.98582690D-01 5.90339544D+01
                -1.92291414D+00 6.21864480D-01 4.44474993D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.7809    0.7818        0.0658    0.0677
 2     -0.7809   -0.7818       -0.2127   -0.2094       -0.4223   -0.4199
 3     -0.0658   -0.0677        8.0685    8.0706        0.2108    0.2094
 4      0.2127    0.2094        0.0000    0.0000       -0.0656   -0.0677
 5     -7.6462   -7.6507        0.0656    0.0677        0.7821    0.7818
 6     -0.2108   -0.2094       -0.7821   -0.7818       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -2.3454   -2.3454        0.2030    0.2030
 2      0.6283    0.6283       -0.0000    0.0000        0.2030    0.2030
 3      0.6283    0.6283       -2.3454   -2.3454       -0.0000    0.0000
 4     -2.3454   -2.3454       -0.6283   -0.6283       -1.2596   -1.2596
 5     -0.2030   -0.2030       24.2118   24.2118        0.6283    0.6283
 6    -22.9521  -22.9521        0.2030    0.2030        2.3454    2.3454
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0992    0.0000       -3.3313   -3.1272       -0.7442   -0.2707
 2      3.2624    3.1272        1.0619    0.8377        1.3579    1.6795
 3      0.4027    0.2707      -32.5342  -32.2823       -0.8385   -0.8377
 4     -0.8155   -0.8377       -0.1234    0.0000        0.1810    0.2707
 5     30.8017   30.6029       -0.3323   -0.2707       -3.1577   -3.1272
 6      0.7995    0.8377        3.0770    3.1272       -0.0188    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.1180    0.0000        3.5424    3.5237        1.5913    1.5662
 2     -3.5895   -3.5237       17.8871   17.9776        0.7384    0.9771
 3     -1.5930   -1.5662        2.8173    2.9073      -18.1782  -17.9776
 4    -17.8032  -17.9776       -0.1175    0.0000       -1.3836   -1.5662
 5     -4.1975   -3.8844        1.4550    1.5662        3.1792    3.5237
 6     17.8189   17.9776       -3.6079   -3.5237       -0.0383    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -13.3422  -13.3095        2.0161    2.1710       -2.4103   -2.4256
 2    -38.2371  -38.3859        1.4868    1.4807       -2.4256   -2.4256
 3    -38.2968  -38.3859        2.1566    2.1710       -2.7752   -2.7334
 4      0.8519    0.6903       24.6859   25.0764       -4.5740   -4.4860
 5     -0.4508   -0.3078        9.7752    9.8702      -25.2152  -25.0764
 6     -5.8139   -5.3842        0.3665    0.3078       -1.2675   -0.6903
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.7858   -0.9958    0.0009    0.0010    0.0013    4.8879
 Low frequencies ---   48.6828  113.1570  198.8616
 Diagonal vibrational polarizability:
       51.1625215      74.6268119      46.7365880
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     48.6825               113.1569               198.8616
 Red. masses --      3.7194                 2.8194                 5.4418
 Frc consts  --      0.0052                 0.0213                 0.1268
 IR Inten    --      2.8391                10.3696                31.8820
 RamAct Fr= 1--      0.3635                 0.2377                 0.3383
  Dep-P Fr= 1--      0.7473                 0.7432                 0.7042
  Dep-U Fr= 1--      0.8554                 0.8527                 0.8264
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0003
 Beta2  Fr= 1--      0.0518                 0.0338                 0.0466
 AlphaG Fr= 1--     -0.0003                -0.0001                 0.0003
 Gamma2 Fr= 1--      0.1541                 0.2557                 0.0012
 Delta2 Fr= 1--      0.0966                 0.0843                -0.0730
 Raman1 Fr= 1--       1.454                  0.951                  1.353
 ROA1   Fr= 1--      17.886                 27.244                 -2.221
 CID1   Fr= 1--      12.300                 28.648                 -1.641
 Raman2 Fr= 1--       0.622                  0.405                  0.559
 ROA2   Fr= 1--       2.926                  5.462                  0.613
 CID2   Fr= 1--       4.704                 13.470                  1.096
 Raman3 Fr= 1--       1.244                  0.811                  1.118
 ROA3   Fr= 1--      17.886                 27.244                 -2.221
 CID3   Fr= 1--      14.380                 33.598                 -1.986
 RC180  Fr= 1--       0.711                  0.705                  0.653
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.05   0.08    -0.01  -0.11  -0.18    -0.15  -0.02  -0.16
     2   6    -0.00  -0.02  -0.07    -0.02  -0.06  -0.10    -0.01   0.18  -0.13
     3   6    -0.00  -0.01  -0.02    -0.02  -0.00   0.00     0.07   0.05  -0.02
     4   8     0.06  -0.02   0.28     0.03   0.04   0.04    -0.06  -0.09   0.03
     5   8    -0.01  -0.01   0.12    -0.02   0.16   0.17    -0.01  -0.26   0.15
     6   7     0.00   0.01  -0.19     0.06  -0.08  -0.04    -0.07   0.16  -0.02
     7   8    -0.03  -0.01  -0.21    -0.06   0.01   0.08     0.27   0.01   0.12
     8   1     0.03  -0.15  -0.05    -0.09  -0.01  -0.11    -0.05   0.27  -0.14
     9   1    -0.09   0.17   0.06    -0.19  -0.43  -0.17    -0.29  -0.19  -0.16
    10   1    -0.04   0.02   0.18     0.18  -0.06  -0.49    -0.31   0.05  -0.34
    11   1     0.09  -0.03   0.30     0.06   0.02  -0.01    -0.20  -0.01   0.03
    12   1     0.37   0.12  -0.32     0.06  -0.14  -0.03     0.05   0.11  -0.05
    13   1    -0.31   0.07  -0.49     0.12  -0.11   0.00    -0.21   0.28  -0.07
    14   1    -0.01  -0.00   0.11     0.16   0.48   0.07    -0.10   0.13  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --    217.1242               258.9252               320.1362
 Red. masses --      1.1289                 1.1841                 4.5336
 Frc consts  --      0.0314                 0.0468                 0.2738
 IR Inten    --     99.8694                28.8532                 9.6779
 RamAct Fr= 1--      0.7473                 0.1177                 0.4473
  Dep-P Fr= 1--      0.7303                 0.6996                 0.2871
  Dep-U Fr= 1--      0.8441                 0.8232                 0.4461
 Alpha2 Fr= 1--      0.0003                 0.0001                 0.0048
 Beta2  Fr= 1--      0.1051                 0.0162                 0.0333
 AlphaG Fr= 1--     -0.0002                 0.0019                -0.0028
 Gamma2 Fr= 1--     -0.4573                 0.1824                 0.0515
 Delta2 Fr= 1--     -0.0307                 0.1293                 0.0360
 Raman1 Fr= 1--       2.989                  0.471                  1.789
 ROA1   Fr= 1--     -44.882                 21.652                  6.099
 CID1   Fr= 1--     -15.015                 45.985                  3.409
 Raman2 Fr= 1--       1.262                  0.194                  0.399
 ROA2   Fr= 1--     -10.729                  3.344                  0.949
 CID2   Fr= 1--      -8.504                 17.254                  2.377
 Raman3 Fr= 1--       2.523                  0.388                  0.798
 ROA3   Fr= 1--     -44.882                 21.652                  6.099
 CID3   Fr= 1--     -17.788                 55.859                  7.642
 RC180  Fr= 1--       0.688                  0.646                 -0.108
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.00   0.02     0.00  -0.00  -0.03    -0.12  -0.04   0.08
     2   6     0.01  -0.01   0.04    -0.01   0.00   0.01    -0.03   0.01   0.08
     3   6    -0.01  -0.01   0.01    -0.01  -0.01   0.01     0.01   0.04   0.02
     4   8    -0.00   0.01  -0.05    -0.00   0.01  -0.06    -0.14  -0.08  -0.02
     5   8     0.03  -0.03   0.01    -0.00   0.03  -0.01    -0.22   0.10  -0.06
     6   7    -0.00  -0.00   0.02     0.00  -0.01   0.08     0.33  -0.01  -0.02
     7   8    -0.03  -0.01   0.00    -0.01  -0.01   0.03     0.17   0.01  -0.04
     8   1    -0.01  -0.03   0.04    -0.02   0.03   0.00    -0.03  -0.09   0.08
     9   1     0.09   0.02   0.02    -0.02  -0.06  -0.03    -0.07  -0.03   0.08
    10   1     0.01  -0.01   0.04     0.01   0.01  -0.07    -0.08  -0.05   0.09
    11   1     0.05  -0.01   0.04     0.08  -0.02   0.14    -0.31  -0.01   0.07
    12   1     0.27   0.03  -0.07     0.58  -0.00  -0.12     0.53  -0.03  -0.08
    13   1    -0.24   0.08  -0.18    -0.49   0.17  -0.33     0.40  -0.24  -0.14
    14   1    -0.35   0.68  -0.45     0.21  -0.34   0.24    -0.26   0.09  -0.07
                      7                      8                      9
                      A                      A                      A
 Frequencies --    366.3795               433.7003               528.3462
 Red. masses --      4.2161                 2.9260                 5.9745
 Frc consts  --      0.3334                 0.3243                 0.9826
 IR Inten    --      3.0786                 5.9329                 0.9175
 RamAct Fr= 1--      3.2154                 0.7974                 3.3421
  Dep-P Fr= 1--      0.1658                 0.3438                 0.7077
  Dep-U Fr= 1--      0.2844                 0.5117                 0.8288
 Alpha2 Fr= 1--      0.0477                 0.0071                 0.0025
 Beta2  Fr= 1--      0.1524                 0.0680                 0.4617
 AlphaG Fr= 1--     -0.0002                -0.0043                -0.0098
 Gamma2 Fr= 1--     -0.0867                -0.2262                -0.0063
 Delta2 Fr= 1--     -0.0612                -0.0881                 0.0083
 Raman1 Fr= 1--      12.862                  3.190                 13.368
 ROA1   Fr= 1--     -10.280                -24.535                 -0.337
 CID1   Fr= 1--      -0.799                 -7.692                 -0.025
 Raman2 Fr= 1--       1.829                  0.816                  5.540
 ROA2   Fr= 1--      -1.591                 -4.725                 -0.218
 CID2   Fr= 1--      -0.870                 -5.789                 -0.039
 Raman3 Fr= 1--       3.658                  1.632                 11.080
 ROA3   Fr= 1--     -10.280                -24.535                 -0.337
 CID3   Fr= 1--      -2.810                -15.032                 -0.030
 RC180  Fr= 1--      -0.431                  0.023                  0.658
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.16   0.04   0.06    -0.00  -0.17   0.02    -0.09   0.09  -0.06
     2   6     0.00  -0.05  -0.13    -0.00  -0.03   0.21     0.03   0.17   0.09
     3   6     0.08  -0.03  -0.11     0.05   0.03   0.10     0.04  -0.21   0.04
     4   8     0.26   0.08  -0.00     0.08   0.07  -0.03     0.20  -0.13  -0.05
     5   8    -0.22   0.05  -0.04    -0.10   0.03  -0.04    -0.07  -0.01   0.00
     6   7    -0.07  -0.09   0.10    -0.13   0.05  -0.09     0.15   0.28  -0.01
     7   8     0.10  -0.04   0.06     0.10   0.01  -0.07    -0.26  -0.17   0.02
     8   1     0.16   0.03  -0.12    -0.01  -0.12   0.21     0.00   0.24   0.08
     9   1    -0.20   0.30   0.04     0.09  -0.57   0.06    -0.09  -0.15  -0.04
    10   1    -0.15  -0.02   0.30    -0.01  -0.07  -0.36    -0.23   0.16  -0.28
    11   1     0.46  -0.01  -0.01     0.17   0.03  -0.10     0.22  -0.15  -0.14
    12   1    -0.02  -0.28   0.11    -0.23   0.38  -0.10     0.03   0.39   0.02
    13   1    -0.15   0.09   0.17    -0.17  -0.02  -0.19     0.36   0.02  -0.00
    14   1    -0.32   0.09  -0.09    -0.01  -0.05   0.03    -0.06  -0.03   0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    619.7246               734.6493               857.5215
 Red. masses --      3.5959                 7.0976                 1.3971
 Frc consts  --      0.8137                 2.2570                 0.6053
 IR Inten    --      5.5552                10.9788                77.2896
 RamAct Fr= 1--      0.8116                 4.8828                 0.5616
  Dep-P Fr= 1--      0.4061                 0.0610                 0.2096
  Dep-U Fr= 1--      0.5776                 0.1150                 0.3465
 Alpha2 Fr= 1--      0.0059                 0.0940                 0.0074
 Beta2  Fr= 1--      0.0781                 0.0936                 0.0324
 AlphaG Fr= 1--      0.0138                 0.0514                 0.0346
 Gamma2 Fr= 1--      0.5825                -0.2495                -0.2408
 Delta2 Fr= 1--      0.3584                 0.0543                -0.1351
 Raman1 Fr= 1--       3.247                 19.531                  2.246
 ROA1   Fr= 1--      67.389                -22.212                -27.436
 CID1   Fr= 1--      20.757                 -1.137                -12.214
 Raman2 Fr= 1--       0.938                  1.123                  0.389
 ROA2   Fr= 1--      11.112                 -6.421                 -4.698
 CID2   Fr= 1--      11.851                 -5.720                -12.070
 Raman3 Fr= 1--       1.875                  2.245                  0.778
 ROA3   Fr= 1--      67.389                -22.212                -27.436
 CID3   Fr= 1--      35.935                 -9.892                -35.249
 RC180  Fr= 1--       0.155                 -0.770                 -0.307
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.15  -0.11    -0.04   0.05  -0.08     0.00  -0.02   0.02
     2   6    -0.19  -0.02   0.03     0.12  -0.01  -0.06    -0.08  -0.03   0.01
     3   6    -0.06  -0.05   0.26     0.35   0.10   0.36     0.03   0.02  -0.06
     4   8     0.04   0.13  -0.07     0.05  -0.25  -0.11     0.04  -0.04  -0.04
     5   8     0.06  -0.04   0.04    -0.09  -0.01   0.02     0.02  -0.00  -0.00
     6   7     0.02  -0.05  -0.00    -0.06  -0.13  -0.01    -0.07   0.07  -0.02
     7   8     0.11  -0.10  -0.11    -0.14   0.26  -0.07    -0.00   0.04   0.02
     8   1    -0.64  -0.04  -0.03    -0.30  -0.10  -0.10    -0.09  -0.06   0.01
     9   1    -0.09   0.31  -0.13    -0.17   0.24  -0.10     0.04  -0.05   0.02
    10   1    -0.05   0.11   0.07    -0.10   0.01   0.11     0.03  -0.02   0.00
    11   1     0.29   0.01  -0.01    -0.42  -0.01   0.12     0.07  -0.02   0.79
    12   1     0.06  -0.16   0.00    -0.10  -0.19   0.00     0.22  -0.19  -0.06
    13   1     0.22  -0.26   0.04    -0.18   0.11   0.06     0.34  -0.34   0.08
    14   1     0.09   0.00   0.03    -0.02   0.03   0.03     0.01  -0.00  -0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    867.3571               884.7048               948.3948
 Red. masses --      2.3885                 1.6905                 1.4784
 Frc consts  --      1.0587                 0.7796                 0.7835
 IR Inten    --     35.4104                57.3580                49.2112
 RamAct Fr= 1--      7.0113                 3.1446                 0.2364
  Dep-P Fr= 1--      0.0931                 0.3197                 0.3799
  Dep-U Fr= 1--      0.1703                 0.4845                 0.5506
 Alpha2 Fr= 1--      0.1249                 0.0304                 0.0019
 Beta2  Fr= 1--      0.1990                 0.2539                 0.0217
 AlphaG Fr= 1--     -0.0951                 0.0552                -0.0049
 Gamma2 Fr= 1--     -0.9134                 0.4966                 0.0224
 Delta2 Fr= 1--     -0.5950                 0.1832                 0.0812
 Raman1 Fr= 1--      28.045                 12.578                  0.946
 ROA1   Fr= 1--    -106.723                 53.532                  4.745
 CID1   Fr= 1--      -3.805                  4.256                  5.017
 Raman2 Fr= 1--       2.388                  3.047                  0.260
 ROA2   Fr= 1--     -17.161                 10.452                 -0.113
 CID2   Fr= 1--      -7.186                  3.430                 -0.435
 Raman3 Fr= 1--       4.776                  6.094                  0.521
 ROA3   Fr= 1--    -106.723                 53.532                  4.745
 CID3   Fr= 1--     -22.345                  8.785                  9.111
 RC180  Fr= 1--      -0.659                 -0.031                  0.101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.13   0.02    -0.04   0.13  -0.00     0.01  -0.06  -0.08
     2   6     0.11  -0.01  -0.14     0.08   0.05   0.05    -0.08   0.00   0.08
     3   6    -0.03  -0.04   0.14    -0.02  -0.01  -0.01    -0.00   0.02  -0.08
     4   8    -0.07   0.07  -0.04    -0.03   0.02  -0.02     0.04  -0.04  -0.00
     5   8    -0.06   0.01  -0.00     0.01  -0.01  -0.00    -0.01  -0.00   0.02
     6   7     0.03   0.12  -0.01     0.05  -0.14  -0.05     0.06  -0.04   0.00
     7   8     0.00  -0.07  -0.03     0.00  -0.02   0.01     0.00   0.03   0.02
     8   1     0.01   0.01  -0.15     0.18  -0.04   0.07    -0.25   0.22   0.04
     9   1    -0.01   0.16  -0.01    -0.03  -0.22   0.02     0.05   0.39  -0.11
    10   1     0.13  -0.22   0.30    -0.16   0.23  -0.34     0.04  -0.17   0.36
    11   1     0.20  -0.04   0.58     0.17  -0.05   0.66     0.05  -0.03   0.20
    12   1    -0.23   0.03   0.08    -0.36   0.10   0.04    -0.35   0.47   0.06
    13   1    -0.05   0.45   0.18    -0.14   0.15   0.00    -0.18   0.07  -0.15
    14   1     0.05   0.05   0.02    -0.12  -0.06  -0.02     0.24   0.12   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --   1025.8044              1074.8673              1125.9706
 Red. masses --      2.7108                 3.1831                 1.3402
 Frc consts  --      1.6807                 2.1667                 1.0011
 IR Inten    --    150.0242                31.9500                 4.4723
 RamAct Fr= 1--      1.7114                 3.8841                 1.3962
  Dep-P Fr= 1--      0.3240                 0.4872                 0.7432
  Dep-U Fr= 1--      0.4894                 0.6552                 0.8527
 Alpha2 Fr= 1--      0.0163                 0.0203                 0.0002
 Beta2  Fr= 1--      0.1396                 0.4241                 0.1984
 AlphaG Fr= 1--      0.0201                -0.0186                 0.0012
 Gamma2 Fr= 1--     -0.0172                 0.5393                 0.4385
 Delta2 Fr= 1--      0.2330                 0.3646                -0.2666
 Raman1 Fr= 1--       6.846                 15.536                  5.585
 ROA1   Fr= 1--       5.805                 63.446                 33.570
 CID1   Fr= 1--       0.848                  4.084                  6.011
 Raman2 Fr= 1--       1.675                  5.090                  2.381
 ROA2   Fr= 1--      -2.277                 10.027                 12.658
 CID2   Fr= 1--      -1.359                  1.970                  5.316
 Raman3 Fr= 1--       3.350                 10.179                  4.762
 ROA3   Fr= 1--       5.805                 63.446                 33.570
 CID3   Fr= 1--       1.733                  6.233                  7.050
 RC180  Fr= 1--      -0.021                  0.310                  0.705
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.09   0.16     0.31   0.12   0.02     0.04  -0.03   0.04
     2   6    -0.17   0.05  -0.10    -0.13   0.00  -0.03     0.01   0.09  -0.04
     3   6    -0.04   0.04   0.03    -0.02   0.01  -0.04     0.06  -0.03   0.01
     4   8     0.07  -0.07  -0.02     0.03  -0.03  -0.00    -0.02   0.04   0.00
     5   8     0.16   0.06  -0.04    -0.19  -0.09   0.05     0.00   0.01   0.00
     6   7     0.09   0.00  -0.00     0.05   0.01  -0.01    -0.03  -0.06   0.01
     7   8     0.00   0.04  -0.00     0.00   0.02   0.01    -0.01  -0.03  -0.00
     8   1    -0.32  -0.07  -0.10    -0.37  -0.10  -0.06    -0.09   0.58  -0.09
     9   1    -0.18  -0.34   0.16     0.18  -0.26   0.05    -0.27  -0.04   0.01
    10   1     0.14  -0.05  -0.11     0.51   0.15  -0.25     0.28  -0.07   0.02
    11   1     0.08  -0.07  -0.03     0.01  -0.02  -0.04    -0.08   0.06   0.06
    12   1    -0.27  -0.01   0.09    -0.11  -0.14   0.05     0.04   0.25  -0.05
    13   1    -0.23   0.46   0.06    -0.10   0.28   0.06     0.06  -0.41  -0.18
    14   1    -0.35  -0.20  -0.09    -0.26  -0.15   0.07    -0.38  -0.18  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1141.7743              1217.2927              1247.0755
 Red. masses --      2.2414                 2.2923                 1.7202
 Frc consts  --      1.7216                 2.0013                 1.5762
 IR Inten    --     33.6101                14.6259                 3.0055
 RamAct Fr= 1--      2.5802                 3.8369                 4.2485
  Dep-P Fr= 1--      0.7444                 0.2602                 0.4664
  Dep-U Fr= 1--      0.8535                 0.4130                 0.6361
 Alpha2 Fr= 1--      0.0002                 0.0442                 0.0243
 Beta2  Fr= 1--      0.3670                 0.2641                 0.4504
 AlphaG Fr= 1--      0.0026                 0.0086                 0.0201
 Gamma2 Fr= 1--      0.3174                -1.1980                 1.9847
 Delta2 Fr= 1--      0.0078                -0.2749                -0.3608
 Raman1 Fr= 1--      10.321                 15.347                 16.994
 ROA1   Fr= 1--      30.723               -123.802                178.984
 CID1   Fr= 1--       2.977                 -8.067                 10.532
 Raman2 Fr= 1--       4.404                  3.169                  5.405
 ROA2   Fr= 1--       7.556                -26.553                 50.519
 CID2   Fr= 1--       1.716                 -8.379                  9.347
 Raman3 Fr= 1--       8.809                  6.338                 10.810
 ROA3   Fr= 1--      30.723               -123.802                178.984
 CID3   Fr= 1--       3.488                -19.532                 16.558
 RC180  Fr= 1--       0.707                 -0.174                  0.272
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.09   0.06    -0.03  -0.01  -0.00    -0.01   0.03   0.04
     2   6    -0.05   0.27  -0.00    -0.03  -0.00   0.06    -0.16  -0.05  -0.11
     3   6    -0.00  -0.01   0.02     0.24  -0.08  -0.10     0.10  -0.03   0.06
     4   8     0.02   0.00  -0.01    -0.05   0.12   0.02    -0.01   0.03  -0.01
     5   8    -0.03   0.00  -0.01     0.02   0.01  -0.00    -0.01  -0.02  -0.01
     6   7    -0.02  -0.10  -0.07     0.01   0.02  -0.01     0.03   0.01   0.05
     7   8    -0.02  -0.03  -0.00    -0.03  -0.08   0.01    -0.01  -0.01  -0.01
     8   1    -0.01   0.14   0.01    -0.49  -0.36   0.02     0.63  -0.00  -0.01
     9   1     0.48  -0.02   0.10    -0.06   0.01  -0.01     0.29  -0.12   0.07
    10   1    -0.36  -0.04   0.10    -0.06  -0.01   0.02    -0.02   0.07  -0.10
    11   1     0.00   0.01  -0.02    -0.51   0.32   0.11    -0.21   0.13   0.09
    12   1     0.09  -0.48  -0.06    -0.05  -0.18   0.03    -0.15   0.38   0.05
    13   1     0.01   0.03   0.08    -0.12   0.29   0.07    -0.06  -0.17  -0.17
    14   1     0.43   0.22   0.04    -0.03  -0.03  -0.00     0.31   0.17   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1302.5053              1380.3463              1397.6192
 Red. masses --      1.2873                 1.2487                 1.2944
 Frc consts  --      1.2868                 1.4018                 1.4897
 IR Inten    --      9.3254                22.5151                 4.5204
 RamAct Fr= 1--      3.2910                 1.2696                 4.5040
  Dep-P Fr= 1--      0.7046                 0.7261                 0.7495
  Dep-U Fr= 1--      0.8267                 0.8413                 0.8568
 Alpha2 Fr= 1--      0.0026                 0.0005                 0.0000
 Beta2  Fr= 1--      0.4535                 0.1780                 0.6432
 AlphaG Fr= 1--      0.0017                -0.0058                -0.0004
 Gamma2 Fr= 1--     -0.9366                -1.1456                 1.3659
 Delta2 Fr= 1--      0.0351                -0.4568                -0.6341
 Raman1 Fr= 1--      13.164                  5.078                 18.016
 ROA1   Fr= 1--     -88.789               -124.599                110.835
 CID1   Fr= 1--      -6.745                -24.536                  6.152
 Raman2 Fr= 1--       5.441                  2.136                  7.718
 ROA2   Fr= 1--     -22.759                -23.841                 37.854
 CID2   Fr= 1--      -4.183                -11.161                  4.904
 Raman3 Fr= 1--      10.883                  4.272                 15.437
 ROA3   Fr= 1--     -88.789               -124.599                110.835
 CID3   Fr= 1--      -8.159                -29.164                  7.180
 RC180  Fr= 1--       0.653                  0.683                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02  -0.08    -0.07   0.05   0.07    -0.02   0.03   0.01
     2   6    -0.07   0.07   0.07     0.04   0.02   0.01    -0.03  -0.13   0.05
     3   6     0.00  -0.00   0.02     0.00  -0.01  -0.01     0.01  -0.00   0.01
     4   8     0.02   0.00  -0.01    -0.01  -0.00   0.00     0.01   0.01  -0.00
     5   8     0.01  -0.00   0.01    -0.02  -0.05  -0.05     0.00  -0.00  -0.01
     6   7     0.00  -0.01  -0.04    -0.01  -0.01  -0.00     0.01   0.02  -0.06
     7   8    -0.00  -0.01  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     8   1     0.60  -0.14   0.18    -0.15  -0.01  -0.01     0.08   0.83   0.00
     9   1    -0.16   0.16  -0.11    -0.31  -0.15   0.07     0.04  -0.12   0.04
    10   1     0.51  -0.15   0.14     0.62  -0.02  -0.01    -0.07   0.03   0.03
    11   1    -0.10   0.06   0.03     0.07  -0.04  -0.02    -0.14   0.08   0.01
    12   1     0.03  -0.27  -0.01     0.02  -0.01  -0.01     0.04  -0.30  -0.03
    13   1    -0.03   0.17   0.08     0.01  -0.01   0.01    -0.03   0.32   0.13
    14   1    -0.22  -0.12  -0.01     0.58   0.31  -0.02     0.08   0.04   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1404.1438              1414.0166              1503.7299
 Red. masses --      1.2334                 1.6221                 1.0844
 Frc consts  --      1.4328                 1.9109                 1.4448
 IR Inten    --     17.2006               405.9445                 3.0156
 RamAct Fr= 1--      1.3843                 2.8412                 4.2207
  Dep-P Fr= 1--      0.5791                 0.2760                 0.7493
  Dep-U Fr= 1--      0.7334                 0.4326                 0.8567
 Alpha2 Fr= 1--      0.0044                 0.0313                 0.0000
 Beta2  Fr= 1--      0.1692                 0.2048                 0.6026
 AlphaG Fr= 1--      0.0100                -0.0297                -0.0005
 Gamma2 Fr= 1--      0.7343                 0.1016                 0.2360
 Delta2 Fr= 1--      0.0227                 0.1125                 0.1108
 Raman1 Fr= 1--       5.537                 11.365                 16.883
 ROA1   Fr= 1--      71.214                 13.351                 26.199
 CID1   Fr= 1--      12.861                  1.175                  1.552
 Raman2 Fr= 1--       2.031                  2.458                  7.232
 ROA2   Fr= 1--      17.441                  1.537                  4.777
 CID2   Fr= 1--       8.589                  0.625                  0.661
 Raman3 Fr= 1--       4.061                  4.916                 14.463
 ROA3   Fr= 1--      71.214                 13.351                 26.199
 CID3   Fr= 1--      17.535                  2.716                  1.811
 RC180  Fr= 1--       0.467                 -0.135                  0.713
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12   0.03  -0.04    -0.00  -0.00  -0.01     0.02   0.06  -0.05
     2   6     0.05  -0.00  -0.02    -0.06  -0.00   0.02    -0.00   0.01  -0.01
     3   6     0.00  -0.01  -0.01     0.15  -0.06  -0.03    -0.00  -0.00   0.00
     4   8    -0.01   0.00   0.00    -0.12   0.01   0.02     0.00  -0.00   0.00
     5   8     0.00   0.00   0.03     0.01   0.00   0.00     0.00   0.01  -0.00
     6   7    -0.01  -0.00   0.00     0.01   0.01  -0.01     0.00  -0.00   0.01
     7   8     0.00   0.00   0.00    -0.01   0.06   0.00     0.00   0.00  -0.00
     8   1    -0.16   0.05  -0.05     0.08   0.07   0.03     0.03  -0.07   0.00
     9   1     0.83  -0.14   0.05     0.01   0.01  -0.01    -0.14  -0.67   0.01
    10   1     0.41  -0.09   0.11    -0.02  -0.01   0.02    -0.17  -0.12   0.69
    11   1     0.02  -0.01  -0.01     0.82  -0.46  -0.18    -0.00   0.00   0.00
    12   1     0.01   0.04  -0.01    -0.01  -0.13   0.01    -0.03   0.01   0.01
    13   1     0.01  -0.03  -0.01     0.01   0.03  -0.00    -0.01  -0.05  -0.04
    14   1    -0.17  -0.11   0.03    -0.04  -0.02  -0.00    -0.01   0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.1986              1834.6990              3030.5293
 Red. masses --      1.0888                 9.7187                 1.0786
 Frc consts  --      1.7831                19.2748                 5.8363
 IR Inten    --     37.1995               313.3596                 2.6443
 RamAct Fr= 1--      3.5572                12.5284               163.3333
  Dep-P Fr= 1--      0.5888                 0.2297                 0.1454
  Dep-U Fr= 1--      0.7412                 0.3736                 0.2539
 Alpha2 Fr= 1--      0.0107                 0.1571                 2.5545
 Beta2  Fr= 1--      0.4394                 0.7800                 6.9115
 AlphaG Fr= 1--      0.0044                 0.0948                -0.3640
 Gamma2 Fr= 1--      0.0173                 0.4027                -1.4574
 Delta2 Fr= 1--     -0.0782                 0.1055                 1.0778
 Raman1 Fr= 1--      14.229                 50.113                653.333
 ROA1   Fr= 1--      -0.845                 42.030               -105.425
 CID1   Fr= 1--      -0.059                  0.839                 -0.161
 Raman2 Fr= 1--       5.273                  9.360                 82.938
 ROA2   Fr= 1--       1.040                  8.820                -43.601
 CID2   Fr= 1--       0.197                  0.942                 -0.526
 Raman3 Fr= 1--      10.546                 18.720                165.876
 ROA3   Fr= 1--      -0.845                 42.030               -105.425
 CID3   Fr= 1--      -0.080                  2.245                 -0.636
 RC180  Fr= 1--       0.482                 -0.253                 -0.492
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.00    -0.01   0.01  -0.01    -0.00  -0.01   0.03
     2   6    -0.03   0.01  -0.01    -0.02  -0.04   0.01     0.01  -0.00  -0.07
     3   6     0.01  -0.01  -0.00     0.18   0.70  -0.01     0.00  -0.00  -0.00
     4   8    -0.00   0.00   0.00    -0.04  -0.06   0.01    -0.00  -0.00  -0.00
     5   8     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
     6   7    -0.03  -0.06  -0.02    -0.00  -0.01  -0.00    -0.00  -0.00   0.00
     7   8    -0.00   0.00   0.00    -0.11  -0.43   0.00     0.00   0.00   0.00
     8   1     0.02  -0.03   0.00     0.01   0.03   0.00    -0.11   0.06   0.86
     9   1     0.00  -0.03  -0.00     0.03  -0.02  -0.01     0.04  -0.04  -0.46
    10   1    -0.01  -0.00   0.03     0.06   0.02   0.02     0.02   0.14   0.04
    11   1     0.02  -0.01  -0.02     0.47  -0.20  -0.11    -0.00   0.00  -0.00
    12   1     0.41   0.54  -0.21    -0.00   0.01   0.00    -0.01  -0.00  -0.02
    13   1     0.24   0.33   0.57     0.02  -0.03   0.01     0.01  -0.00  -0.01
    14   1    -0.00  -0.01   0.00    -0.00   0.00  -0.01    -0.00   0.00   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3045.1804              3096.5599              3440.3785
 Red. masses --      1.0647                 1.1058                 1.0642
 Frc consts  --      5.8170                 6.2473                 7.4215
 IR Inten    --     27.2891                17.6502               259.9799
 RamAct Fr= 1--     31.5700                44.7069                65.2495
  Dep-P Fr= 1--      0.0657                 0.5260                 0.0807
  Dep-U Fr= 1--      0.1234                 0.6894                 0.1493
 Alpha2 Fr= 1--      0.6006                 0.1944                 1.1974
 Beta2  Fr= 1--      0.6491                 5.1369                 1.6240
 AlphaG Fr= 1--     -0.0660                -0.2173                 0.1491
 Gamma2 Fr= 1--      1.1581                -3.7224                 0.4244
 Delta2 Fr= 1--      1.6837                -2.2194                 1.2137
 Raman1 Fr= 1--     126.280                178.828                260.998
 ROA1   Fr= 1--     165.052               -428.370                 79.581
 CID1   Fr= 1--       1.307                 -2.395                  0.305
 Raman2 Fr= 1--       7.790                 61.643                 19.488
 ROA2   Fr= 1--      14.324                -71.582                  0.476
 CID2   Fr= 1--       1.839                 -1.161                  0.024
 Raman3 Fr= 1--      15.579                123.286                 38.975
 ROA3   Fr= 1--     165.052               -428.370                 79.581
 CID3   Fr= 1--      10.594                 -3.475                  2.042
 RC180  Fr= 1--      -0.753                  0.379                 -0.701
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.05    -0.00  -0.07  -0.06     0.00  -0.00   0.00
     2   6     0.00  -0.00  -0.04     0.00  -0.00  -0.01    -0.00   0.00   0.00
     3   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.01  -0.00
     4   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.03  -0.05   0.00
     5   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   7    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     7   8     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     8   1    -0.06   0.03   0.46    -0.01   0.01   0.13    -0.00  -0.00  -0.00
     9   1    -0.06   0.07   0.72    -0.04   0.03   0.49     0.00   0.00  -0.00
    10   1    -0.07  -0.48  -0.14     0.11   0.82   0.21     0.00  -0.01  -0.00
    11   1     0.00   0.00  -0.00     0.00   0.01  -0.00     0.42   0.90  -0.04
    12   1    -0.00   0.01  -0.00    -0.00   0.00  -0.00     0.03   0.01   0.09
    13   1     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.05   0.03  -0.05
    14   1    -0.00  -0.00  -0.01    -0.01  -0.01  -0.02    -0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3491.7203              3578.6627              3808.9110
 Red. masses --      1.0540                 1.0888                 1.0666
 Frc consts  --      7.5712                 8.2159                 9.1169
 IR Inten    --      0.8370                10.7196                36.4128
 RamAct Fr= 1--     72.5633                50.0839                69.0439
  Dep-P Fr= 1--      0.0908                 0.4928                 0.1840
  Dep-U Fr= 1--      0.1665                 0.6602                 0.3107
 Alpha2 Fr= 1--      1.2993                 0.2557                 0.9781
 Beta2  Fr= 1--      2.0137                 5.5110                 3.5759
 AlphaG Fr= 1--     -0.0477                 0.0627                 0.4149
 Gamma2 Fr= 1--     -1.7702                 0.9060                 2.1530
 Delta2 Fr= 1--     -0.8513                -0.4871                 0.4647
 Raman1 Fr= 1--     290.253                200.336                276.176
 ROA1   Fr= 1--    -197.176                 71.386                221.563
 CID1   Fr= 1--      -0.679                  0.356                  0.802
 Raman2 Fr= 1--      24.164                 66.132                 42.910
 ROA2   Fr= 1--     -35.673                 25.640                 47.955
 CID2   Fr= 1--      -1.476                  0.388                  1.118
 Raman3 Fr= 1--      48.328                132.264                 85.821
 ROA3   Fr= 1--    -197.176                 71.386                221.563
 CID3   Fr= 1--      -4.080                  0.540                  2.582
 RC180  Fr= 1--      -0.667                  0.320                 -0.379
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     2   6    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     4   8     0.00   0.01  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     5   8     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.02  -0.02  -0.05
     6   7    -0.04  -0.02  -0.04    -0.03  -0.03   0.07     0.00   0.00  -0.00
     7   8     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     8   1    -0.00   0.00   0.01     0.00  -0.00  -0.01     0.00  -0.00  -0.00
     9   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.01
    10   1    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.01   0.01
    11   1    -0.05  -0.10   0.00    -0.01  -0.03   0.00     0.00  -0.00  -0.00
    12   1     0.24   0.10   0.85    -0.14  -0.05  -0.40     0.00   0.00   0.00
    13   1     0.26   0.21  -0.28     0.59   0.44  -0.53    -0.00  -0.00   0.00
    14   1     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.29   0.41   0.86

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   105.04259 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   393.69852 981.440281309.20589
           X            0.99976  -0.02150  -0.00474
           Y            0.02150   0.99977   0.00021
           Z            0.00474  -0.00031   0.99999
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.22000     0.08825     0.06616
 Rotational constants (GHZ):           4.58407     1.83887     1.37850
 Zero-point vibrational energy     296833.3 (Joules/Mol)
                                   70.94486 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     70.04   162.81   286.12   312.39   372.54
          (Kelvin)            460.60   527.14   624.00   760.17   891.65
                             1057.00  1233.78  1247.93  1272.89  1364.53
                             1475.90  1546.49  1620.02  1642.76  1751.41
                             1794.26  1874.01  1986.01  2010.86  2020.25
                             2034.45  2163.53  2398.73  2639.72  4360.26
                             4381.34  4455.26  4949.94  5023.81  5148.90
                             5480.17
 
 Zero-point correction=                           0.113058 (Hartree/Particle)
 Thermal correction to Energy=                    0.120889
 Thermal correction to Enthalpy=                  0.121833
 Thermal correction to Gibbs Free Energy=         0.080483
 Sum of electronic and zero-point Energies=           -399.038862
 Sum of electronic and thermal Energies=              -399.031031
 Sum of electronic and thermal Enthalpies=            -399.030087
 Sum of electronic and thermal Free Energies=         -399.071437
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   75.859             27.099             87.029
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.865
 Rotational               0.889              2.981             27.716
 Vibrational             74.081             21.137             19.448
 Vibration     1          0.595              1.978              4.870
 Vibration     2          0.607              1.939              3.214
 Vibration     3          0.637              1.841              2.144
 Vibration     4          0.646              1.815              1.983
 Vibration     5          0.668              1.748              1.669
 Vibration     6          0.706              1.635              1.309
 Vibration     7          0.739              1.541              1.095
 Vibration     8          0.794              1.397              0.847
 Vibration     9          0.883              1.187              0.591
 Vibration    10          0.980              0.990              0.417
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.956338D-37        -37.019388        -85.240292
 Total V=0       0.962845D+15         14.983556         34.500914
 Vib (Bot)       0.887659D-50        -50.051754       -115.248422
 Vib (Bot)    1  0.424689D+01          0.628071          1.446186
 Vib (Bot)    2  0.180875D+01          0.257378          0.592634
 Vib (Bot)    3  0.100312D+01          0.001352          0.003113
 Vib (Bot)    4  0.912107D+00         -0.039954         -0.091998
 Vib (Bot)    5  0.750541D+00         -0.124626         -0.286961
 Vib (Bot)    6  0.587147D+00         -0.231253         -0.532480
 Vib (Bot)    7  0.498137D+00         -0.302651         -0.696880
 Vib (Bot)    8  0.400586D+00         -0.397304         -0.914826
 Vib (Bot)    9  0.303163D+00         -0.518324         -1.193485
 Vib (Bot)   10  0.236045D+00         -0.627005         -1.443732
 Vib (V=0)       0.893698D+02          1.951191          4.492783
 Vib (V=0)    1  0.477622D+01          0.679084          1.563649
 Vib (V=0)    2  0.237658D+01          0.375953          0.865664
 Vib (V=0)    3  0.162082D+01          0.209736          0.482934
 Vib (V=0)    4  0.154016D+01          0.187567          0.431888
 Vib (V=0)    5  0.140184D+01          0.146698          0.337784
 Vib (V=0)    6  0.127119D+01          0.104212          0.239957
 Vib (V=0)    7  0.120579D+01          0.081272          0.187136
 Vib (V=0)    8  0.114068D+01          0.057163          0.131623
 Vib (V=0)    9  0.108473D+01          0.035321          0.081330
 Vib (V=0)   10  0.105292D+01          0.022394          0.051564
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.423157D+08          7.626502         17.560670
 Rotational      0.254603D+06          5.405863         12.447460
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3       3  3 3          333                                       1     1    11111  1 11 11 11                                  
     8       5  4 4          000                                       8     6    54433  3 22 11 00  9888   7   6  5  4 3 3 221  1   
     0       7  9 4          943                                       3     6    01098  0 41 42 72  4865   3   2  2  3 6 2 519  1 4 
     9       9  2 0          751                                       5     7    44480  3 77 26 56  8578   5   0  8  4 6 0 979  3 9 
 
     X       X  X X          XXX                                       X     X    XXXXX  X XX XX XX  XXXX   X   X  X  X X X XXX  X X 
     X            X                                                    X     X     X          X  XX  XXXX                    XX      
                  X                                                    X           X              X   X X                    X       
                  X                                                    X           X              X     X                    X       
                  X                                                    X           X              X                          X       
                  X                                                    X           X              X                                  
                  X                                                    X           X              X                                  
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                                                                       X           X                                                 
                                                                       X           X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000026942    0.000003862    0.000021427
      2        6          -0.000045838    0.000013748   -0.000034253
      3        6           0.000030767    0.000016217   -0.000001765
      4        8           0.000000747    0.000007010    0.000001110
      5        8          -0.000012304   -0.000029752    0.000015538
      6        7           0.000004648   -0.000016981    0.000010314
      7        8          -0.000004295   -0.000032921   -0.000000275
      8        1           0.000010396   -0.000005835    0.000000750
      9        1          -0.000003924    0.000005373   -0.000000980
     10        1           0.000001209    0.000000431    0.000001253
     11        1          -0.000017386    0.000012429    0.000004674
     12        1           0.000014459    0.000005500   -0.000000056
     13        1          -0.000002209    0.000007324   -0.000003866
     14        1          -0.000003211    0.000013594   -0.000013872
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045838 RMS     0.000015502
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.643768D+02  0.135340D+00 -0.156359D+01
      2   0.135340D+00  0.635371D+02  0.418858D+00
      3  -0.156359D+01  0.418858D+00  0.482357D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.291877D-01 -0.167870D+01 -0.132221D+01
      2   0.112484D+00 -0.517727D+00  0.123794D+02
      3   0.484586D+01  0.559822D+01  0.142446D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.220319D+02 -0.149673D+01 -0.231502D+01
      2  -0.176707D+02  0.151277D+01  0.418393D+00
      3  -0.436122D+01 -0.160389D-01  0.189663D+01
      4   0.346681D+01 -0.112219D+02 -0.172573D+01
      5  -0.287854D+01 -0.411842D+01  0.271640D+02
      6  -0.157603D+01 -0.452967D+00  0.563782D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.181036D+00 -0.199452D+01  0.102880D+01 -0.317046D+01  0.149004D+01
      2  -0.199452D+01  0.226644D+01 -0.241202D+00  0.149004D+01  0.446530D+01
      3   0.102880D+01 -0.241202D+00  0.164711D+01 -0.361868D+00  0.124591D+01
                 6             7             8             9            10 
      1  -0.361868D+00  0.190135D+01 -0.541578D+00  0.103691D+01  0.222843D+00
      2   0.124591D+01 -0.541578D+00  0.154627D+01 -0.557116D-01  0.316005D+01
      3  -0.250168D+00  0.103691D+01 -0.557116D-01 -0.722684D+01 -0.995419D+00
                11            12            13            14            15 
      1   0.316005D+01 -0.995419D+00  0.299503D+01 -0.333422D+00  0.628938D-01
      2  -0.156440D+01  0.500742D+00 -0.333422D+00 -0.293495D+01 -0.793257D+00
      3   0.500742D+00 -0.631965D+00  0.628938D-01 -0.793257D+00  0.804075D+00
                16            17            18            19            20 
      1  -0.110145D+01  0.100692D+01 -0.130710D+01 -0.223744D+01 -0.166053D+01
      2   0.100692D+01 -0.117069D+01  0.346399D+00 -0.166053D+01  0.164715D+01
      3  -0.130710D+01  0.346399D+00  0.703894D+01  0.465523D-01  0.945354D-01
                21            22            23            24            25 
      1   0.465523D-01  0.397634D+00  0.166617D+01  0.153826D+00 -0.628421D+00
      2   0.945354D-01  0.166617D+01  0.595379D+01  0.117115D+00  0.179011D+00
      3  -0.315514D+00  0.153826D+00  0.117115D+00  0.609389D+00 -0.199306D+00
                26            27            28            29            30 
      1   0.179011D+00 -0.199306D+00 -0.795389D+01  0.150026D+01  0.542442D+00
      2   0.474378D+00  0.219882D+00  0.150026D+01 -0.277634D+01 -0.182241D+00
      3   0.219882D+00 -0.454762D+00  0.542442D+00 -0.182241D+00 -0.945857D+00
                31            32            33            34            35 
      1  -0.185775D+01 -0.334292D+01  0.582317D-01  0.139531D+01 -0.123443D+00
      2  -0.334292D+01 -0.490260D+00  0.231885D+00 -0.123443D+00  0.188792D+00
      3   0.582317D-01  0.231885D+00  0.493767D+00 -0.164143D+01  0.130151D+01
                36            37            38            39            40 
      1  -0.164143D+01  0.717294D+01  0.729851D+00  0.862916D+00  0.268054D+01
      2   0.130151D+01  0.729851D+00  0.250231D+00 -0.375224D+00  0.893312D+00
      3   0.859079D+00  0.862916D+00 -0.375224D+00 -0.109185D+01 -0.721336D+00
                41            42            43            44            45 
      1   0.893312D+00 -0.721336D+00  0.241274D+01 -0.501078D+00 -0.602011D+00
      2   0.996061D+00  0.288750D+00 -0.501078D+00  0.789724D+00  0.131812D+01
      3   0.288750D+00  0.169022D+01 -0.602011D+00  0.131812D+01  0.391145D+01
                46            47            48            49            50 
      1  -0.204966D+01 -0.165765D+01  0.956615D+00 -0.112293D+01 -0.164403D+01
      2  -0.165765D+01 -0.190078D+01  0.105144D+00 -0.164403D+01  0.495671D+01
      3   0.956615D+00  0.105144D+00 -0.213167D+01  0.375381D+00  0.641532D+00
                51            52            53            54            55 
      1   0.375381D+00  0.111742D+01  0.385654D+00 -0.211654D+01 -0.228098D+01
      2   0.641532D+00  0.385654D+00  0.568971D+00 -0.875187D+00 -0.322994D+01
      3  -0.774416D+00 -0.211654D+01 -0.875187D+00 -0.361281D+01 -0.841111D-01
                56            57            58            59            60 
      1  -0.322994D+01 -0.841111D-01 -0.430467D+01 -0.242901D+01 -0.623079D-01
      2  -0.289520D+01 -0.185075D+00 -0.242901D+01 -0.129839D+02 -0.149235D+00
      3  -0.185075D+00 -0.434403D+00 -0.623079D-01 -0.149235D+00 -0.250209D+01
                61            62            63            64            65 
      1  -0.382662D-01  0.197081D-03 -0.104709D+01  0.347280D+00 -0.566164D+00
      2   0.197081D-03  0.304287D-01 -0.312171D+01 -0.566164D+00  0.433384D+00
      3  -0.104709D+01 -0.312171D+01 -0.425990D-01 -0.117836D+01 -0.415662D-01
                66            67            68            69            70 
      1  -0.117836D+01 -0.109586D+01  0.346123D+00  0.130145D+00 -0.174201D+01
      2  -0.415662D-01  0.346123D+00  0.429093D+00 -0.113691D+01 -0.188503D+00
      3   0.941196D+00  0.130145D+00 -0.113691D+01 -0.497315D+00  0.897228D+00
                71            72            73            74            75 
      1  -0.188503D+00  0.897228D+00  0.104336D-01  0.251160D+00  0.103434D+01
      2  -0.143915D+01 -0.531185D-01  0.251160D+00 -0.327603D+00  0.849586D-01
      3  -0.531185D-01 -0.841390D+01  0.103434D+01  0.849586D-01 -0.637462D+00
                76            77            78            79            80 
      1   0.850869D+00 -0.166636D+00 -0.143329D-01  0.166400D+01 -0.186092D+00
      2  -0.166636D+00 -0.476802D+00  0.102753D+01 -0.186092D+00  0.127516D+01
      3  -0.143329D-01  0.102753D+01  0.555128D+00  0.163012D+00 -0.591606D+00
                81            82            83            84            85 
      1   0.163012D+00 -0.679327D+00 -0.984676D+00 -0.389379D+00 -0.148449D+01
      2  -0.591606D+00 -0.984676D+00 -0.342001D+00  0.491388D-01 -0.204645D-01
      3   0.841545D+01 -0.389379D+00  0.491388D-01 -0.235820D+00  0.379529D-01
                86            87            88            89            90 
      1  -0.204645D-01  0.379529D-01 -0.996453D+00  0.654714D-01 -0.139317D+00
      2  -0.807747D+01 -0.525701D+00  0.654714D-01 -0.119048D+01 -0.116253D+01
      3  -0.525701D+00 -0.109577D+01 -0.139317D+00 -0.116253D+01  0.539467D-01
                91            92            93            94            95 
      1   0.231101D+01  0.173564D+01 -0.255708D+00  0.429209D+01  0.188674D+00
      2   0.173564D+01  0.788354D+00  0.824091D-01  0.188674D+00  0.456732D+01
      3  -0.255708D+00  0.824091D-01 -0.329484D+00 -0.214509D+00  0.143810D+00
                96            97            98            99           100 
      1  -0.214509D+00 -0.433215D+00 -0.126305D+00 -0.561330D+00  0.444907D+00
      2   0.143810D+00 -0.126305D+00 -0.657689D-01  0.497577D+00  0.811046D+00
      3   0.847616D+00 -0.561330D+00  0.497577D+00  0.992409D-01  0.832898D+00
               101           102           103           104           105 
      1   0.811046D+00  0.832898D+00  0.658932D+00  0.437520D+00  0.427039D+00
      2   0.764576D+00  0.723100D+00  0.437520D+00  0.111308D+01  0.816004D+00
      3   0.723100D+00  0.126256D+01  0.427039D+00  0.816004D+00  0.791530D+00
               106           107           108           109           110 
      1   0.160836D+01  0.530796D+00  0.156073D+01  0.266369D+01  0.239675D+01
      2   0.530796D+00  0.228926D+01  0.190949D+01  0.239675D+01  0.296356D+01
      3   0.156073D+01  0.190949D+01  0.554358D+01 -0.112304D+01 -0.934396D+00
               111           112           113           114           115 
      1  -0.112304D+01  0.250187D+01  0.200162D+01 -0.783535D+00 -0.202191D+01
      2  -0.934396D+00  0.200162D+01  0.330052D+01 -0.100396D+01 -0.121967D+01
      3   0.134180D+01 -0.783535D+00 -0.100396D+01  0.109523D+01  0.136457D+01
               116           117           118           119           120 
      1  -0.121967D+01  0.136457D+01  0.220922D+01 -0.491271D+00 -0.127855D+01
      2  -0.200646D+01  0.146322D+01 -0.491271D+00  0.692624D+00  0.319677D+00
      3   0.146322D+01 -0.163040D+01 -0.127855D+01  0.319677D+00  0.156136D+01
               121           122           123           124           125 
      1  -0.134080D+01  0.913028D+00  0.912417D+00 -0.313745D+01  0.718624D+00
      2   0.913028D+00 -0.818494D+00 -0.903469D+00  0.718624D+00 -0.129044D+01
      3   0.912417D+00 -0.903469D+00 -0.176720D+01  0.259168D+01 -0.119633D+01
               126 
      1   0.259168D+01
      2  -0.119633D+01
      3  -0.454039D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.180016D+01  0.432359D+00  0.120320D+01 -0.137266D+01  0.671820D+01
      2   0.181244D+01 -0.152104D+00  0.113600D+01 -0.103915D+01  0.330496D+00
      3   0.227313D+01  0.702706D+00 -0.634889D+00  0.645541D+01 -0.797164D+01
                 6             7             8             9            10 
      1  -0.189336D+01  0.304159D+00  0.221188D+01 -0.602960D+01 -0.149998D+01
      2  -0.485160D+00 -0.319313D+01  0.531798D+00 -0.652417D+01  0.254685D+01
      3  -0.802217D+00 -0.183025D+01 -0.168235D+01 -0.467055D+00  0.867262D+00
                11            12            13            14            15 
      1   0.627032D+00 -0.752479D+00  0.570770D+00  0.882153D-01 -0.670870D+00
      2  -0.658882D+00  0.369851D+01  0.200805D+01 -0.163193D+01  0.111476D+01
      3  -0.567931D+01  0.496512D+00 -0.481255D+00  0.112022D+01  0.825343D+00
                16            17            18            19            20 
      1  -0.119293D+01  0.459521D+01  0.181942D+00  0.809316D+00  0.702964D+00
      2  -0.301624D+01  0.232398D+00  0.580751D+00 -0.510715D+01 -0.101767D+00
      3  -0.314498D+00  0.867754D+00  0.559249D+00 -0.561592D+01 -0.373061D-01
                21            22            23            24            25 
      1   0.645677D+00  0.176379D+01 -0.293412D+00  0.917223D+01 -0.934286D-01
      2  -0.550369D+01 -0.512758D+00  0.109620D+01 -0.228470D+01 -0.177619D+02
      3  -0.206888D+00 -0.286706D+00  0.968378D+01 -0.152189D+01  0.178832D+01
                26            27            28            29            30 
      1   0.917190D+01  0.546810D+00 -0.921360D+00 -0.916846D+00  0.266314D+01
      2  -0.208932D+01  0.379901D+01  0.600991D+00  0.280353D+00  0.742349D+01
      3  -0.199181D+01  0.105427D+01 -0.578376D+01 -0.148367D+02  0.168358D+00
                31            32            33            34            35 
      1  -0.550216D+00 -0.709301D+00 -0.396588D+01  0.752926D+00  0.209207D+01
      2   0.826281D+00 -0.245701D+00 -0.623134D+00  0.531833D+01 -0.937461D+00
      3  -0.106749D+02 -0.738459D+01  0.575866D+00  0.453264D+00  0.205491D+01
                36            37            38            39            40 
      1  -0.626434D+00 -0.248493D+00 -0.348683D+00  0.759585D-01  0.120236D+01
      2  -0.252375D+01  0.137810D+01 -0.174271D+01  0.283336D+01 -0.197428D+01
      3   0.186467D+01 -0.673097D+01 -0.748755D+01  0.179802D+01  0.188322D+00
                41            42            43            44            45 
      1  -0.976206D+00 -0.253089D+01  0.162185D+01  0.174402D+01  0.103639D+01
      2   0.132088D+01  0.548847D+01 -0.677904D+01  0.386365D+01  0.113361D+02
      3  -0.475064D+01 -0.184584D+01  0.160469D+01 -0.245582D+01 -0.464888D+01
                46            47            48            49            50 
      1  -0.209686D+01 -0.106617D+01  0.517063D+01 -0.208668D+01 -0.343298D+01
      2  -0.420105D-01  0.139193D+01  0.370682D+01  0.255775D+00  0.805161D+00
      3  -0.471725D+01 -0.106085D+02  0.119834D+01  0.230956D+01 -0.240740D+01
                51            52            53            54            55 
      1  -0.282349D+01  0.562464D+01  0.703301D+01  0.687252D+01  0.230239D+00
      2  -0.725446D+00 -0.356308D+01 -0.598168D+00  0.283972D+00  0.369623D+00
      3   0.587744D+00  0.270940D+01  0.103455D+01 -0.505179D+01  0.280621D+00
                56            57            58            59            60 
      1   0.311829D+00 -0.313124D+01 -0.150627D-01  0.103947D+01 -0.111408D+02
      2   0.229141D+00  0.510545D+01 -0.136445D+01 -0.461081D+00  0.466863D+01
      3  -0.487267D+01 -0.154467D+00  0.976501D+01 -0.183823D+02  0.224290D+00
                61            62            63            64            65 
      1  -0.472966D+00  0.113550D+01  0.130510D+00  0.350255D+00 -0.747442D+00
      2   0.235321D+01  0.463031D+01 -0.100663D+01  0.459696D+00  0.126623D-01
      3  -0.103440D+01  0.239509D+00 -0.441097D+01  0.307414D+00 -0.691856D+00
                66            67            68            69            70 
      1   0.202924D+00 -0.519357D+00 -0.348923D+00 -0.177312D+00  0.101823D+00
      2   0.576465D+00 -0.281835D+00  0.328825D+00 -0.520326D+00 -0.246073D+01
      3  -0.245228D+00  0.124075D+01 -0.206248D+00  0.268427D+00 -0.960958D-01
                71            72            73            74            75 
      1   0.299883D+01  0.103481D+01  0.102154D+01 -0.483035D+00 -0.204178D+00
      2  -0.151403D+00 -0.135260D+01  0.145285D+01  0.986921D-01 -0.249856D+00
      3   0.335621D+00  0.424508D+00 -0.109602D+00 -0.615983D+00 -0.952451D+00
                76            77            78            79            80 
      1  -0.204449D+00  0.514227D+00  0.105678D+00  0.328343D-01  0.301215D+01
      2  -0.382541D+00  0.152228D+01  0.599394D+00 -0.359493D+01 -0.447429D+00
      3   0.238457D+00  0.627042D+00 -0.121791D+01 -0.111234D+01 -0.127819D+01
                81            82            83            84            85 
      1   0.687457D+01 -0.105851D+01 -0.897799D-01 -0.341464D+00 -0.227234D-01
      2   0.964060D+01 -0.247948D+00  0.351181D+00  0.439191D+00  0.319611D+00
      3   0.559281D+00  0.313337D+01  0.144185D+01  0.507445D+00  0.501727D+01
                86            87            88            89            90 
      1  -0.412164D+01 -0.370898D+01 -0.105789D+00 -0.100797D+01 -0.601600D+00
      2   0.138849D+00 -0.103583D+01 -0.803303D+00 -0.110395D+01  0.927715D-01
      3   0.100407D+02  0.618953D+00  0.157949D+01  0.140432D+01  0.139484D+01
                91            92            93            94            95 
      1   0.941709D+00  0.717663D+00  0.903558D+00  0.728449D+00  0.100731D+01
      2  -0.724093D+00 -0.520618D+00 -0.147467D+01 -0.361971D+00 -0.666780D+00
      3   0.833927D+01  0.919829D+01 -0.359177D+00  0.119518D+02  0.146669D+02
                96            97            98            99           100 
      1  -0.105197D+01  0.824217D+00  0.106840D+01  0.125090D+00 -0.155766D+01
      2  -0.218365D+01 -0.212300D+01 -0.147312D+01  0.142623D+00 -0.527344D+00
      3   0.113887D+00 -0.863619D+00 -0.101379D+01 -0.272864D+00  0.838913D+00
               101           102           103           104           105 
      1  -0.763786D+00 -0.311311D+01 -0.514519D+00 -0.185756D+01 -0.216409D+01
      2   0.162927D+00  0.471434D+00  0.106841D+00 -0.661358D-01  0.406861D+00
      3   0.912682D+00  0.119677D+01  0.180788D+01  0.654812D+00  0.611793D+00
               106           107           108           109           110 
      1  -0.384480D+01 -0.202812D+01 -0.115421D+02  0.233718D+01  0.185082D+01
      2  -0.172563D+01  0.535339D+00  0.780223D+00  0.759980D+00 -0.186256D+00
      3   0.331194D+01  0.182856D+00  0.320794D+01  0.583797D+01  0.292369D+01
               111           112           113           114           115 
      1  -0.350352D+01  0.179922D+01  0.187659D+01 -0.255535D+01 -0.299566D+01
      2   0.863171D+00  0.247897D-01  0.357804D-01  0.674083D+00 -0.828753D+00
      3  -0.218652D+01  0.577626D+01  0.257081D+01 -0.155639D+01 -0.480733D+01
               116           117           118           119           120 
      1  -0.177103D+01  0.297001D+01 -0.107538D+00 -0.226923D+00  0.180901D+00
      2   0.376822D+00 -0.743930D+00 -0.351292D+01  0.104817D+01  0.509964D+01
      3  -0.170362D+01  0.251270D+01  0.101379D+01 -0.212085D+01 -0.836590D+00
               121           122           123           124           125 
      1   0.200066D-02  0.283285D+00 -0.720277D+00 -0.491102D+00  0.151570D+01
      2   0.237563D+01 -0.250685D+01 -0.509395D+01  0.598437D+01 -0.343507D+01
      3  -0.111402D+01  0.180418D+01  0.233580D+01 -0.138856D+01  0.400604D+01
               126 
      1  -0.762164D+00
      2  -0.137229D+02
      3   0.327410D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.170273D+02 -0.994866D+00 -0.494454D+00 -0.830795D+01  0.131437D+02
      2   0.791944D+01 -0.203327D+01 -0.258958D+01  0.387068D+01 -0.182658D+02
      3   0.910788D+01  0.302814D+01  0.308404D+01  0.443727D+01  0.512209D+01
      4  -0.284352D+01 -0.159106D+00 -0.409172D+00  0.718996D+01  0.758507D+01
      5   0.238289D+01 -0.234531D+00 -0.186816D+01 -0.810154D+00  0.233548D+01
      6  -0.388308D+01  0.286216D+01 -0.212556D+01  0.102557D+01 -0.375761D+01
                 6             7             8             9            10 
      1   0.118118D+01  0.603388D+01  0.685175D+00  0.138960D+02 -0.561600D+01
      2  -0.228452D+01 -0.341568D+01 -0.194689D+01  0.370152D+01  0.656605D+01
      3   0.110334D+01 -0.261820D+01  0.126171D+01 -0.175975D+02 -0.950052D+00
      4   0.238171D+01 -0.232763D+01  0.401223D+01 -0.176055D+01  0.117492D+01
      5  -0.109618D+01  0.316515D+01 -0.283426D+00 -0.144482D+02 -0.340870D+00
      6   0.159198D+01 -0.115468D+01  0.270625D+00  0.560113D+01  0.137698D+01
                11            12            13            14            15 
      1   0.180961D+01 -0.132483D+01  0.601824D+00  0.265690D+01  0.142739D+01
      2  -0.151669D+01 -0.892784D-01  0.122543D-01 -0.686707D+01 -0.213606D+00
      3  -0.292921D+00  0.141411D+01 -0.614078D+00  0.421017D+01 -0.121378D+01
      4   0.273763D+01  0.717575D+00 -0.688758D+01  0.277315D+00 -0.772962D+00
      5   0.663540D+00  0.129349D+01 -0.446596D+00 -0.184931D+00  0.119961D+01
      6  -0.186811D+01  0.747230D-01 -0.216347D+01  0.279517D+00 -0.293573D+01
                16            17            18            19            20 
      1  -0.543195D+01  0.159940D+01  0.606981D+01 -0.439289D+01  0.925718D+01
      2   0.387228D+00 -0.313181D+01  0.111287D+02  0.216082D+00 -0.953678D+01
      3   0.504472D+01  0.153241D+01 -0.171985D+02  0.417681D+01  0.279591D+00
      4  -0.147906D+01 -0.980369D+00  0.166726D+01  0.230300D+01 -0.116236D+02
      5  -0.201818D+01  0.128767D+00  0.783171D+01  0.207858D+00 -0.182297D+01
      6   0.957903D+00  0.744730D+00  0.567452D+00 -0.423131D+00  0.275530D+00
                21            22            23            24            25 
      1  -0.868278D+00  0.128976D+01  0.819437D+01  0.327727D+00  0.566801D+00
      2  -0.200896D+01 -0.418605D+01 -0.194124D+02  0.736145D+00 -0.150132D+01
      3   0.287723D+01  0.289629D+01  0.112180D+02 -0.106387D+01  0.934519D+00
      4  -0.967390D+00 -0.208986D+02 -0.227405D+02 -0.290075D+00 -0.249596D+00
      5  -0.689976D+01 -0.201526D+01 -0.148860D+01 -0.231689D+01  0.194340D+01
      6   0.882728D+00 -0.722305D+00 -0.173443D+01 -0.139656D+02 -0.321104D+00
                26            27            28            29            30 
      1  -0.219368D+01 -0.446690D+01  0.409151D+02 -0.714418D+01 -0.100130D+01
      2   0.956722D+00 -0.640736D+01 -0.248481D+02  0.114182D+01  0.175751D+01
      3   0.123696D+01  0.108743D+02 -0.160670D+02  0.600236D+01 -0.756211D+00
      4   0.216147D+01 -0.233121D+01 -0.190724D+02  0.175064D+02  0.118906D+01
      5  -0.165519D+01  0.315004D+01 -0.240492D+01  0.571564D+00  0.139577D+02
      6   0.330690D+01 -0.538924D+00  0.817993D+00 -0.500018D+00 -0.466006D+01
                31            32            33            34            35 
      1   0.474239D+01  0.866791D+01 -0.116067D+01 -0.100181D+01  0.217528D+00
      2  -0.656858D+01 -0.190480D+01  0.506096D+00  0.169746D+01  0.300403D+00
      3   0.182619D+01 -0.676311D+01  0.654576D+00 -0.695651D+00 -0.517931D+00
      4   0.146466D+02 -0.528150D+01 -0.119254D+01  0.125357D+01 -0.164804D+01
      5  -0.631077D+00 -0.137517D+01 -0.318408D+01  0.134304D+02 -0.608841D+01
      6  -0.683235D+00  0.111245D+01  0.815271D+01 -0.203773D+01  0.570536D+01
                36            37            38            39            40 
      1   0.449872D+01  0.473233D+02  0.399519D+01  0.508659D+01  0.145836D+02
      2  -0.760405D+01 -0.244579D+02 -0.201660D+01 -0.192699D+01 -0.914172D+01
      3   0.310533D+01 -0.228654D+02 -0.197859D+01 -0.315960D+01 -0.544192D+01
      4  -0.552046D+01  0.746123D+00  0.111971D+02 -0.353816D+01  0.816350D+01
      5  -0.466766D+01  0.543458D+01 -0.282806D+01  0.443492D+01 -0.443143D+01
      6   0.137205D+01 -0.897192D+00 -0.816144D-01  0.115188D+01  0.192164D+01
                41            42            43            44            45 
      1   0.292484D+01 -0.284810D+01  0.857675D+01 -0.165361D+01 -0.416623D+01
      2   0.329748D+01  0.230478D+01 -0.665374D+01  0.109222D+01  0.333251D-01
      3  -0.622232D+01  0.543323D+00 -0.192301D+01  0.561393D+00  0.413290D+01
      4   0.538114D+01  0.332704D+01 -0.511002D+01  0.411437D+01  0.788889D+01
      5   0.327473D+01  0.965166D+01  0.254250D+00  0.758763D+01  0.201525D+02
      6  -0.146148D+01  0.154043D+01  0.163206D+01  0.220758D+01 -0.507832D+01
                46            47            48            49            50 
      1   0.124874D+02  0.202966D+01  0.974336D+00  0.197518D+01 -0.166653D+02
      2  -0.111741D+02 -0.602210D+01  0.159322D+01 -0.554116D+01  0.266810D+02
      3  -0.131330D+01  0.399244D+01 -0.256756D+01  0.356598D+01 -0.100157D+02
      4  -0.781478D+01 -0.507627D+01  0.279846D+01  0.112673D+01 -0.543957D+01
      5   0.158497D+01  0.144117D+01  0.852880D+00  0.108601D+01  0.772253D+00
      6   0.426705D+01  0.274345D+01 -0.911743D+01  0.317153D+01  0.412981D+01
                51            52            53            54            55 
      1  -0.847853D+00 -0.643305D+00  0.615367D+00  0.176697D+00  0.111752D+02
      2   0.321634D+01  0.316369D+01  0.338267D+01 -0.124484D+01 -0.196778D+01
      3  -0.236848D+01 -0.252038D+01 -0.399804D+01  0.106814D+01 -0.920743D+01
      4   0.156821D+01  0.378893D+01  0.215058D+01 -0.912739D+01  0.173462D+02
      5  -0.234196D+01  0.120251D+01 -0.344348D+01 -0.327241D+01  0.135433D+01
      6   0.227951D+01 -0.103506D+02 -0.171515D+01 -0.106399D+02  0.724802D+00
                56            57            58            59            60 
      1   0.485026D+01 -0.965021D-01  0.795014D+01 -0.221797D+02 -0.698067D+00
      2   0.329018D+01  0.456055D+00  0.257871D+01  0.421409D+02 -0.594246D-01
      3  -0.814044D+01 -0.359553D+00 -0.105288D+02 -0.199612D+02  0.757492D+00
      4   0.221589D+02  0.763647D+00  0.239906D+02  0.456561D+02  0.127484D+01
      5   0.128228D+01  0.809354D+01  0.137653D+01  0.264121D+01  0.943237D+01
      6   0.629487D+00  0.423778D+01  0.124282D+01  0.162753D+01  0.175819D+02
                61            62            63            64            65 
      1   0.421150D+00 -0.138804D+00 -0.437830D+01  0.735638D+00  0.430744D-01
      2   0.437969D+00 -0.469824D+00  0.259245D+01 -0.401806D+01  0.815270D-01
      3  -0.859120D+00  0.608628D+00  0.178584D+01  0.328243D+01 -0.124601D+00
      4   0.868374D-01 -0.347468D+00  0.107374D+02 -0.347896D+00  0.123609D+01
      5   0.885235D+01  0.108076D+02  0.326727D+00 -0.231877D+01 -0.465581D-01
      6   0.384671D+01  0.141037D+02  0.569436D+00 -0.254697D+00  0.256720D+00
                66            67            68            69            70 
      1  -0.497897D+00 -0.202333D+00 -0.357692D+01 -0.425698D+00  0.111465D+01
      2   0.177369D+01  0.981676D+00  0.167445D+00 -0.117249D+01  0.259734D+01
      3  -0.127580D+01 -0.779343D+00  0.340948D+01  0.159819D+01 -0.371199D+01
      4  -0.266925D+00  0.283726D+01 -0.432778D+00 -0.662519D+00  0.696678D+00
      5   0.651457D+01  0.516706D+00 -0.974379D+00 -0.885081D+00  0.571773D+01
      6   0.182616D+00 -0.236028D+00  0.582136D+00  0.625050D+01 -0.377548D-01
                71            72            73            74            75 
      1   0.758034D+00 -0.164980D+02  0.438285D+00  0.527782D+00  0.412722D+01
      2  -0.922549D+00 -0.163217D+02 -0.338123D+01 -0.143059D+00 -0.100529D+01
      3   0.164514D+00  0.328197D+02  0.294294D+01 -0.384723D+00 -0.312192D+01
      4  -0.500872D+00 -0.758500D+00  0.626708D+00  0.495936D+00 -0.120870D+01
      5  -0.575012D-01 -0.714648D+01  0.188381D+01 -0.157003D+00  0.472874D+01
      6   0.432214D+01 -0.181755D+01 -0.917458D+00 -0.738607D+00  0.500795D+00
                76            77            78            79            80 
      1   0.198200D+01 -0.442878D+01  0.207449D+00  0.508636D+01  0.157476D+01
      2  -0.129321D+01  0.189947D+01 -0.146376D+01 -0.269182D+01 -0.746906D+00
      3  -0.688791D+00  0.252931D+01  0.125631D+01 -0.239454D+01 -0.827857D+00
      4   0.101476D+00 -0.753322D+00  0.254586D+01 -0.191982D+01  0.253420D+01
      5  -0.163890D-01  0.234934D+01  0.133744D+01  0.491872D+01 -0.136922D+01
      6   0.197241D+00 -0.621533D+00  0.488033D+01 -0.266878D+00  0.550921D+01
                81            82            83            84            85 
      1  -0.185283D+02 -0.103560D+01 -0.399259D+01 -0.944409D+00 -0.493022D+01
      2  -0.123452D+02  0.370810D+01  0.287458D+01  0.858950D+00  0.290782D+01
      3   0.308735D+02 -0.267250D+01  0.111801D+01  0.854593D-01  0.202240D+01
      4  -0.827607D-02 -0.185087D+01  0.401688D+01  0.581055D+00  0.523841D+01
      5   0.185070D+02 -0.802288D+00 -0.474443D-01  0.547624D+00 -0.408106D-01
      6  -0.983769D+01  0.683279D+00 -0.189371D+00  0.475963D+00  0.344724D-01
                86            87            88            89            90 
      1  -0.179837D+02 -0.615472D+00 -0.246622D+01 -0.221908D+01 -0.469672D+01
      2   0.309057D+02  0.224894D+01  0.165400D+01  0.387343D+01  0.278601D+01
      3  -0.129220D+02 -0.163347D+01  0.812224D+00 -0.165435D+01  0.191071D+01
      4  -0.173452D+02 -0.112491D+01  0.102238D+01 -0.279647D+01 -0.203856D+01
      5  -0.106050D+01 -0.237924D+01  0.647562D+00 -0.265600D+01  0.956849D-01
      6   0.482482D+00  0.515862D+01  0.315045D+00  0.581570D+01  0.141658D+01
                91            92            93            94            95 
      1  -0.112583D+02 -0.260469D+01  0.240392D+00 -0.122177D+02 -0.633444D+01
      2   0.956045D+01  0.341467D+00 -0.183814D+00  0.662605D+01  0.100760D+02
      3   0.169781D+01  0.226323D+01 -0.565787D-01  0.559162D+01 -0.374155D+01
      4   0.157860D+00 -0.698245D+00 -0.460289D+00  0.751649D+01 -0.149458D+02
      5   0.100251D+01  0.333380D+00 -0.170287D+01  0.106385D+01  0.128065D+00
      6  -0.530051D+00 -0.961070D-03 -0.185600D+01 -0.313273D+00  0.461724D+00
                96            97            98            99           100 
      1   0.292171D+00  0.106680D+01  0.146915D+00 -0.100456D+01 -0.610229D+00
      2  -0.232488D+00 -0.771975D+00 -0.172145D+00  0.336956D+00  0.965584D+00
      3  -0.596838D-01 -0.294821D+00  0.252305D-01  0.667604D+00 -0.355355D+00
      4  -0.694583D+00 -0.337740D+00  0.117751D+00 -0.211531D+01  0.255029D+01
      5  -0.379192D+01  0.201943D+01 -0.180049D+01  0.496733D-01  0.249277D+01
      6   0.166277D+01 -0.156389D+01  0.243168D+01  0.907877D-01  0.297364D+01
               101           102           103           104           105 
      1  -0.115057D+01 -0.657753D+00 -0.202641D+00 -0.298710D+01 -0.197940D+01
      2   0.221265D+01  0.383723D+00  0.923142D+00  0.365604D+01  0.265579D+01
      3  -0.106208D+01  0.274030D+00 -0.720500D+00 -0.668938D+00 -0.676394D+00
      4   0.455812D+01  0.311739D+01  0.387132D+01  0.265481D+01  0.232547D+01
      5   0.170339D+01  0.400825D+01  0.591472D+00  0.157515D+01  0.142774D+01
      6   0.306742D+01  0.540504D+01  0.221861D+01  0.369520D+01  0.602472D+01
               106           107           108           109           110 
      1  -0.159624D+00 -0.532043D+01 -0.769401D+01  0.417426D+00 -0.335130D+01
      2  -0.897931D+00  0.480309D+01 -0.169189D+01  0.515767D+01  0.964891D+01
      3   0.105755D+01  0.517343D+00  0.938590D+01 -0.557510D+01 -0.629761D+01
      4   0.476832D+01  0.423106D+01  0.574225D+01  0.118932D+02  0.128760D+02
      5   0.388204D+01  0.280475D+01  0.696971D+01 -0.386991D+01 -0.299037D+01
      6   0.616712D+01  0.916775D+01  0.201215D+02 -0.616194D+01 -0.586569D+01
               111           112           113           114           115 
      1   0.317866D+00 -0.188430D+01 -0.588399D+01  0.180737D+01  0.131558D+01
      2  -0.234090D+01  0.653793D+01  0.129139D+02 -0.420533D+01 -0.265376D+01
      3   0.202303D+01 -0.465363D+01 -0.702986D+01  0.239797D+01  0.133818D+01
      4  -0.519546D+01  0.108003D+02  0.103767D+02 -0.411241D+01 -0.692855D+01
      5   0.395138D+01 -0.148417D+01 -0.266583D+01  0.176351D+01  0.394118D+01
      6   0.630913D+01 -0.474188D+01 -0.682735D+01  0.573448D+01  0.674135D+01
               116           117           118           119           120 
      1   0.357684D+01 -0.314215D+01  0.122837D+02 -0.309411D+01 -0.694577D+01
      2  -0.564741D+01  0.237843D+01 -0.716412D+01  0.158714D+01  0.436404D+01
      3   0.207057D+01  0.763722D+00 -0.511962D+01  0.150697D+01  0.258172D+01
      4  -0.605943D+01  0.616323D+01 -0.473356D+01  0.431130D+01  0.329776D+01
      5   0.334083D+01 -0.368179D+01 -0.817054D+01  0.255047D+01  0.103233D+02
      6   0.849010D+01 -0.748734D+01  0.222381D+01 -0.590391D+00 -0.146161D+01
               121           122           123           124           125 
      1  -0.547004D+01  0.209415D+01  0.305274D+01 -0.134367D+02  0.207235D+01
      2   0.247291D+01 -0.571724D+00 -0.147798D+01  0.969094D+01 -0.165024D+01
      3   0.299713D+01 -0.152242D+01 -0.157476D+01  0.374573D+01 -0.422102D+00
      4   0.668030D+01 -0.485710D+01 -0.613672D+01  0.673570D+01 -0.698901D+01
      5   0.524131D+01 -0.532681D+01 -0.881699D+01  0.164203D+02 -0.718047D+01
      6  -0.251528D+01  0.245041D+01  0.427896D+01 -0.379220D+01  0.317674D+01
               126 
      1   0.777686D+01
      2  -0.949945D+01
      3   0.172258D+01
      4  -0.853881D+01
      5  -0.254301D+02
      6   0.607963D+01
 Leave Link  716 at Thu Aug 12 21:47:06 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.643768D+02  0.135340D+00 -0.156359D+01
      2   0.135340D+00  0.635371D+02  0.418858D+00
      3  -0.156359D+01  0.418858D+00  0.482357D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.291877D-01 -0.167870D+01 -0.132221D+01
      2   0.112484D+00 -0.517727D+00  0.123794D+02
      3   0.484586D+01  0.559822D+01  0.142446D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.220319D+02 -0.149673D+01 -0.231502D+01
      2  -0.176707D+02  0.151277D+01  0.418393D+00
      3  -0.436122D+01 -0.160389D-01  0.189663D+01
      4   0.346681D+01 -0.112219D+02 -0.172573D+01
      5  -0.287854D+01 -0.411842D+01  0.271640D+02
      6  -0.157603D+01 -0.452967D+00  0.563782D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.181036D+00 -0.199452D+01  0.102880D+01 -0.317046D+01  0.149004D+01
      2  -0.199452D+01  0.226644D+01 -0.241202D+00  0.149004D+01  0.446530D+01
      3   0.102880D+01 -0.241202D+00  0.164711D+01 -0.361868D+00  0.124591D+01
                 6             7             8             9            10 
      1  -0.361868D+00  0.190135D+01 -0.541578D+00  0.103691D+01  0.222843D+00
      2   0.124591D+01 -0.541578D+00  0.154627D+01 -0.557116D-01  0.316005D+01
      3  -0.250168D+00  0.103691D+01 -0.557116D-01 -0.722684D+01 -0.995419D+00
                11            12            13            14            15 
      1   0.316005D+01 -0.995419D+00  0.299503D+01 -0.333422D+00  0.628938D-01
      2  -0.156440D+01  0.500742D+00 -0.333422D+00 -0.293495D+01 -0.793257D+00
      3   0.500742D+00 -0.631965D+00  0.628938D-01 -0.793257D+00  0.804075D+00
                16            17            18            19            20 
      1  -0.110145D+01  0.100692D+01 -0.130710D+01 -0.223744D+01 -0.166053D+01
      2   0.100692D+01 -0.117069D+01  0.346399D+00 -0.166053D+01  0.164715D+01
      3  -0.130710D+01  0.346399D+00  0.703894D+01  0.465523D-01  0.945354D-01
                21            22            23            24            25 
      1   0.465523D-01  0.397634D+00  0.166617D+01  0.153826D+00 -0.628421D+00
      2   0.945354D-01  0.166617D+01  0.595379D+01  0.117115D+00  0.179011D+00
      3  -0.315514D+00  0.153826D+00  0.117115D+00  0.609389D+00 -0.199306D+00
                26            27            28            29            30 
      1   0.179011D+00 -0.199306D+00 -0.795389D+01  0.150026D+01  0.542442D+00
      2   0.474378D+00  0.219882D+00  0.150026D+01 -0.277634D+01 -0.182241D+00
      3   0.219882D+00 -0.454762D+00  0.542442D+00 -0.182241D+00 -0.945857D+00
                31            32            33            34            35 
      1  -0.185775D+01 -0.334292D+01  0.582317D-01  0.139531D+01 -0.123443D+00
      2  -0.334292D+01 -0.490260D+00  0.231885D+00 -0.123443D+00  0.188792D+00
      3   0.582317D-01  0.231885D+00  0.493767D+00 -0.164143D+01  0.130151D+01
                36            37            38            39            40 
      1  -0.164143D+01  0.717294D+01  0.729851D+00  0.862916D+00  0.268054D+01
      2   0.130151D+01  0.729851D+00  0.250231D+00 -0.375224D+00  0.893312D+00
      3   0.859079D+00  0.862916D+00 -0.375224D+00 -0.109185D+01 -0.721336D+00
                41            42            43            44            45 
      1   0.893312D+00 -0.721336D+00  0.241274D+01 -0.501078D+00 -0.602011D+00
      2   0.996061D+00  0.288750D+00 -0.501078D+00  0.789724D+00  0.131812D+01
      3   0.288750D+00  0.169022D+01 -0.602011D+00  0.131812D+01  0.391145D+01
                46            47            48            49            50 
      1  -0.204966D+01 -0.165765D+01  0.956615D+00 -0.112293D+01 -0.164403D+01
      2  -0.165765D+01 -0.190078D+01  0.105144D+00 -0.164403D+01  0.495671D+01
      3   0.956615D+00  0.105144D+00 -0.213167D+01  0.375381D+00  0.641532D+00
                51            52            53            54            55 
      1   0.375381D+00  0.111742D+01  0.385654D+00 -0.211654D+01 -0.228098D+01
      2   0.641532D+00  0.385654D+00  0.568971D+00 -0.875187D+00 -0.322994D+01
      3  -0.774416D+00 -0.211654D+01 -0.875187D+00 -0.361281D+01 -0.841111D-01
                56            57            58            59            60 
      1  -0.322994D+01 -0.841111D-01 -0.430467D+01 -0.242901D+01 -0.623079D-01
      2  -0.289520D+01 -0.185075D+00 -0.242901D+01 -0.129839D+02 -0.149235D+00
      3  -0.185075D+00 -0.434403D+00 -0.623079D-01 -0.149235D+00 -0.250209D+01
                61            62            63            64            65 
      1  -0.382662D-01  0.197081D-03 -0.104709D+01  0.347280D+00 -0.566164D+00
      2   0.197081D-03  0.304287D-01 -0.312171D+01 -0.566164D+00  0.433384D+00
      3  -0.104709D+01 -0.312171D+01 -0.425990D-01 -0.117836D+01 -0.415662D-01
                66            67            68            69            70 
      1  -0.117836D+01 -0.109586D+01  0.346123D+00  0.130145D+00 -0.174201D+01
      2  -0.415662D-01  0.346123D+00  0.429093D+00 -0.113691D+01 -0.188503D+00
      3   0.941196D+00  0.130145D+00 -0.113691D+01 -0.497315D+00  0.897228D+00
                71            72            73            74            75 
      1  -0.188503D+00  0.897228D+00  0.104336D-01  0.251160D+00  0.103434D+01
      2  -0.143915D+01 -0.531185D-01  0.251160D+00 -0.327603D+00  0.849586D-01
      3  -0.531185D-01 -0.841390D+01  0.103434D+01  0.849586D-01 -0.637462D+00
                76            77            78            79            80 
      1   0.850869D+00 -0.166636D+00 -0.143329D-01  0.166400D+01 -0.186092D+00
      2  -0.166636D+00 -0.476802D+00  0.102753D+01 -0.186092D+00  0.127516D+01
      3  -0.143329D-01  0.102753D+01  0.555128D+00  0.163012D+00 -0.591606D+00
                81            82            83            84            85 
      1   0.163012D+00 -0.679327D+00 -0.984676D+00 -0.389379D+00 -0.148449D+01
      2  -0.591606D+00 -0.984676D+00 -0.342001D+00  0.491388D-01 -0.204645D-01
      3   0.841545D+01 -0.389379D+00  0.491388D-01 -0.235820D+00  0.379529D-01
                86            87            88            89            90 
      1  -0.204645D-01  0.379529D-01 -0.996453D+00  0.654714D-01 -0.139317D+00
      2  -0.807747D+01 -0.525701D+00  0.654714D-01 -0.119048D+01 -0.116253D+01
      3  -0.525701D+00 -0.109577D+01 -0.139317D+00 -0.116253D+01  0.539467D-01
                91            92            93            94            95 
      1   0.231101D+01  0.173564D+01 -0.255708D+00  0.429209D+01  0.188674D+00
      2   0.173564D+01  0.788354D+00  0.824091D-01  0.188674D+00  0.456732D+01
      3  -0.255708D+00  0.824091D-01 -0.329484D+00 -0.214509D+00  0.143810D+00
                96            97            98            99           100 
      1  -0.214509D+00 -0.433215D+00 -0.126305D+00 -0.561330D+00  0.444907D+00
      2   0.143810D+00 -0.126305D+00 -0.657689D-01  0.497577D+00  0.811046D+00
      3   0.847616D+00 -0.561330D+00  0.497577D+00  0.992409D-01  0.832898D+00
               101           102           103           104           105 
      1   0.811046D+00  0.832898D+00  0.658932D+00  0.437520D+00  0.427039D+00
      2   0.764576D+00  0.723100D+00  0.437520D+00  0.111308D+01  0.816004D+00
      3   0.723100D+00  0.126256D+01  0.427039D+00  0.816004D+00  0.791530D+00
               106           107           108           109           110 
      1   0.160836D+01  0.530796D+00  0.156073D+01  0.266369D+01  0.239675D+01
      2   0.530796D+00  0.228926D+01  0.190949D+01  0.239675D+01  0.296356D+01
      3   0.156073D+01  0.190949D+01  0.554358D+01 -0.112304D+01 -0.934396D+00
               111           112           113           114           115 
      1  -0.112304D+01  0.250187D+01  0.200162D+01 -0.783535D+00 -0.202191D+01
      2  -0.934396D+00  0.200162D+01  0.330052D+01 -0.100396D+01 -0.121967D+01
      3   0.134180D+01 -0.783535D+00 -0.100396D+01  0.109523D+01  0.136457D+01
               116           117           118           119           120 
      1  -0.121967D+01  0.136457D+01  0.220922D+01 -0.491271D+00 -0.127855D+01
      2  -0.200646D+01  0.146322D+01 -0.491271D+00  0.692624D+00  0.319677D+00
      3   0.146322D+01 -0.163040D+01 -0.127855D+01  0.319677D+00  0.156136D+01
               121           122           123           124           125 
      1  -0.134080D+01  0.913028D+00  0.912417D+00 -0.313745D+01  0.718624D+00
      2   0.913028D+00 -0.818494D+00 -0.903469D+00  0.718624D+00 -0.129044D+01
      3   0.912417D+00 -0.903469D+00 -0.176720D+01  0.259168D+01 -0.119633D+01
               126 
      1   0.259168D+01
      2  -0.119633D+01
      3  -0.454039D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.180016D+01  0.432359D+00  0.120320D+01 -0.137266D+01  0.671820D+01
      2   0.181244D+01 -0.152104D+00  0.113600D+01 -0.103915D+01  0.330496D+00
      3   0.227313D+01  0.702706D+00 -0.634889D+00  0.645541D+01 -0.797164D+01
                 6             7             8             9            10 
      1  -0.189336D+01  0.304159D+00  0.221188D+01 -0.602960D+01 -0.149998D+01
      2  -0.485160D+00 -0.319313D+01  0.531798D+00 -0.652417D+01  0.254685D+01
      3  -0.802217D+00 -0.183025D+01 -0.168235D+01 -0.467055D+00  0.867262D+00
                11            12            13            14            15 
      1   0.627032D+00 -0.752479D+00  0.570770D+00  0.882153D-01 -0.670870D+00
      2  -0.658882D+00  0.369851D+01  0.200805D+01 -0.163193D+01  0.111476D+01
      3  -0.567931D+01  0.496512D+00 -0.481255D+00  0.112022D+01  0.825343D+00
                16            17            18            19            20 
      1  -0.119293D+01  0.459521D+01  0.181942D+00  0.809316D+00  0.702964D+00
      2  -0.301624D+01  0.232398D+00  0.580751D+00 -0.510715D+01 -0.101767D+00
      3  -0.314498D+00  0.867754D+00  0.559249D+00 -0.561592D+01 -0.373061D-01
                21            22            23            24            25 
      1   0.645677D+00  0.176379D+01 -0.293412D+00  0.917223D+01 -0.934286D-01
      2  -0.550369D+01 -0.512758D+00  0.109620D+01 -0.228470D+01 -0.177619D+02
      3  -0.206888D+00 -0.286706D+00  0.968378D+01 -0.152189D+01  0.178832D+01
                26            27            28            29            30 
      1   0.917190D+01  0.546810D+00 -0.921360D+00 -0.916846D+00  0.266314D+01
      2  -0.208932D+01  0.379901D+01  0.600991D+00  0.280353D+00  0.742349D+01
      3  -0.199181D+01  0.105427D+01 -0.578376D+01 -0.148367D+02  0.168358D+00
                31            32            33            34            35 
      1  -0.550216D+00 -0.709301D+00 -0.396588D+01  0.752926D+00  0.209207D+01
      2   0.826281D+00 -0.245701D+00 -0.623134D+00  0.531833D+01 -0.937461D+00
      3  -0.106749D+02 -0.738459D+01  0.575866D+00  0.453264D+00  0.205491D+01
                36            37            38            39            40 
      1  -0.626434D+00 -0.248493D+00 -0.348683D+00  0.759585D-01  0.120236D+01
      2  -0.252375D+01  0.137810D+01 -0.174271D+01  0.283336D+01 -0.197428D+01
      3   0.186467D+01 -0.673097D+01 -0.748755D+01  0.179802D+01  0.188322D+00
                41            42            43            44            45 
      1  -0.976206D+00 -0.253089D+01  0.162185D+01  0.174402D+01  0.103639D+01
      2   0.132088D+01  0.548847D+01 -0.677904D+01  0.386365D+01  0.113361D+02
      3  -0.475064D+01 -0.184584D+01  0.160469D+01 -0.245582D+01 -0.464888D+01
                46            47            48            49            50 
      1  -0.209686D+01 -0.106617D+01  0.517063D+01 -0.208668D+01 -0.343298D+01
      2  -0.420105D-01  0.139193D+01  0.370682D+01  0.255775D+00  0.805161D+00
      3  -0.471725D+01 -0.106085D+02  0.119834D+01  0.230956D+01 -0.240740D+01
                51            52            53            54            55 
      1  -0.282349D+01  0.562464D+01  0.703301D+01  0.687252D+01  0.230239D+00
      2  -0.725446D+00 -0.356308D+01 -0.598168D+00  0.283972D+00  0.369623D+00
      3   0.587744D+00  0.270940D+01  0.103455D+01 -0.505179D+01  0.280621D+00
                56            57            58            59            60 
      1   0.311829D+00 -0.313124D+01 -0.150627D-01  0.103947D+01 -0.111408D+02
      2   0.229141D+00  0.510545D+01 -0.136445D+01 -0.461081D+00  0.466863D+01
      3  -0.487267D+01 -0.154467D+00  0.976501D+01 -0.183823D+02  0.224290D+00
                61            62            63            64            65 
      1  -0.472966D+00  0.113550D+01  0.130510D+00  0.350255D+00 -0.747442D+00
      2   0.235321D+01  0.463031D+01 -0.100663D+01  0.459696D+00  0.126623D-01
      3  -0.103440D+01  0.239509D+00 -0.441097D+01  0.307414D+00 -0.691856D+00
                66            67            68            69            70 
      1   0.202924D+00 -0.519357D+00 -0.348923D+00 -0.177312D+00  0.101823D+00
      2   0.576465D+00 -0.281835D+00  0.328825D+00 -0.520326D+00 -0.246073D+01
      3  -0.245228D+00  0.124075D+01 -0.206248D+00  0.268427D+00 -0.960958D-01
                71            72            73            74            75 
      1   0.299883D+01  0.103481D+01  0.102154D+01 -0.483035D+00 -0.204178D+00
      2  -0.151403D+00 -0.135260D+01  0.145285D+01  0.986921D-01 -0.249856D+00
      3   0.335621D+00  0.424508D+00 -0.109602D+00 -0.615983D+00 -0.952451D+00
                76            77            78            79            80 
      1  -0.204449D+00  0.514227D+00  0.105678D+00  0.328343D-01  0.301215D+01
      2  -0.382541D+00  0.152228D+01  0.599394D+00 -0.359493D+01 -0.447429D+00
      3   0.238457D+00  0.627042D+00 -0.121791D+01 -0.111234D+01 -0.127819D+01
                81            82            83            84            85 
      1   0.687457D+01 -0.105851D+01 -0.897799D-01 -0.341464D+00 -0.227234D-01
      2   0.964060D+01 -0.247948D+00  0.351181D+00  0.439191D+00  0.319611D+00
      3   0.559281D+00  0.313337D+01  0.144185D+01  0.507445D+00  0.501727D+01
                86            87            88            89            90 
      1  -0.412164D+01 -0.370898D+01 -0.105789D+00 -0.100797D+01 -0.601600D+00
      2   0.138849D+00 -0.103583D+01 -0.803303D+00 -0.110395D+01  0.927715D-01
      3   0.100407D+02  0.618953D+00  0.157949D+01  0.140432D+01  0.139484D+01
                91            92            93            94            95 
      1   0.941709D+00  0.717663D+00  0.903558D+00  0.728449D+00  0.100731D+01
      2  -0.724093D+00 -0.520618D+00 -0.147467D+01 -0.361971D+00 -0.666780D+00
      3   0.833927D+01  0.919829D+01 -0.359177D+00  0.119518D+02  0.146669D+02
                96            97            98            99           100 
      1  -0.105197D+01  0.824217D+00  0.106840D+01  0.125090D+00 -0.155766D+01
      2  -0.218365D+01 -0.212300D+01 -0.147312D+01  0.142623D+00 -0.527344D+00
      3   0.113887D+00 -0.863619D+00 -0.101379D+01 -0.272864D+00  0.838913D+00
               101           102           103           104           105 
      1  -0.763786D+00 -0.311311D+01 -0.514519D+00 -0.185756D+01 -0.216409D+01
      2   0.162927D+00  0.471434D+00  0.106841D+00 -0.661358D-01  0.406861D+00
      3   0.912682D+00  0.119677D+01  0.180788D+01  0.654812D+00  0.611793D+00
               106           107           108           109           110 
      1  -0.384480D+01 -0.202812D+01 -0.115421D+02  0.233718D+01  0.185082D+01
      2  -0.172563D+01  0.535339D+00  0.780223D+00  0.759980D+00 -0.186256D+00
      3   0.331194D+01  0.182856D+00  0.320794D+01  0.583797D+01  0.292369D+01
               111           112           113           114           115 
      1  -0.350352D+01  0.179922D+01  0.187659D+01 -0.255535D+01 -0.299566D+01
      2   0.863171D+00  0.247897D-01  0.357804D-01  0.674083D+00 -0.828753D+00
      3  -0.218652D+01  0.577626D+01  0.257081D+01 -0.155639D+01 -0.480733D+01
               116           117           118           119           120 
      1  -0.177103D+01  0.297001D+01 -0.107538D+00 -0.226923D+00  0.180901D+00
      2   0.376822D+00 -0.743930D+00 -0.351292D+01  0.104817D+01  0.509964D+01
      3  -0.170362D+01  0.251270D+01  0.101379D+01 -0.212085D+01 -0.836590D+00
               121           122           123           124           125 
      1   0.200066D-02  0.283285D+00 -0.720277D+00 -0.491102D+00  0.151570D+01
      2   0.237563D+01 -0.250685D+01 -0.509395D+01  0.598437D+01 -0.343507D+01
      3  -0.111402D+01  0.180418D+01  0.233580D+01 -0.138856D+01  0.400604D+01
               126 
      1  -0.762164D+00
      2  -0.137229D+02
      3   0.327410D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.170273D+02 -0.994866D+00 -0.494454D+00 -0.830795D+01  0.131437D+02
      2   0.791944D+01 -0.203327D+01 -0.258958D+01  0.387068D+01 -0.182658D+02
      3   0.910788D+01  0.302814D+01  0.308404D+01  0.443727D+01  0.512209D+01
      4  -0.284352D+01 -0.159106D+00 -0.409172D+00  0.718996D+01  0.758507D+01
      5   0.238289D+01 -0.234531D+00 -0.186816D+01 -0.810154D+00  0.233548D+01
      6  -0.388308D+01  0.286216D+01 -0.212556D+01  0.102557D+01 -0.375761D+01
                 6             7             8             9            10 
      1   0.118118D+01  0.603388D+01  0.685175D+00  0.138960D+02 -0.561600D+01
      2  -0.228452D+01 -0.341568D+01 -0.194689D+01  0.370152D+01  0.656605D+01
      3   0.110334D+01 -0.261820D+01  0.126171D+01 -0.175975D+02 -0.950052D+00
      4   0.238171D+01 -0.232763D+01  0.401223D+01 -0.176055D+01  0.117492D+01
      5  -0.109618D+01  0.316515D+01 -0.283426D+00 -0.144482D+02 -0.340870D+00
      6   0.159198D+01 -0.115468D+01  0.270625D+00  0.560113D+01  0.137698D+01
                11            12            13            14            15 
      1   0.180961D+01 -0.132483D+01  0.601824D+00  0.265690D+01  0.142739D+01
      2  -0.151669D+01 -0.892784D-01  0.122543D-01 -0.686707D+01 -0.213606D+00
      3  -0.292921D+00  0.141411D+01 -0.614078D+00  0.421017D+01 -0.121378D+01
      4   0.273763D+01  0.717575D+00 -0.688758D+01  0.277315D+00 -0.772962D+00
      5   0.663540D+00  0.129349D+01 -0.446596D+00 -0.184931D+00  0.119961D+01
      6  -0.186811D+01  0.747230D-01 -0.216347D+01  0.279517D+00 -0.293573D+01
                16            17            18            19            20 
      1  -0.543195D+01  0.159940D+01  0.606981D+01 -0.439289D+01  0.925718D+01
      2   0.387228D+00 -0.313181D+01  0.111287D+02  0.216082D+00 -0.953678D+01
      3   0.504472D+01  0.153241D+01 -0.171985D+02  0.417681D+01  0.279591D+00
      4  -0.147906D+01 -0.980369D+00  0.166726D+01  0.230300D+01 -0.116236D+02
      5  -0.201818D+01  0.128767D+00  0.783171D+01  0.207858D+00 -0.182297D+01
      6   0.957903D+00  0.744730D+00  0.567452D+00 -0.423131D+00  0.275530D+00
                21            22            23            24            25 
      1  -0.868278D+00  0.128976D+01  0.819437D+01  0.327727D+00  0.566801D+00
      2  -0.200896D+01 -0.418605D+01 -0.194124D+02  0.736145D+00 -0.150132D+01
      3   0.287723D+01  0.289629D+01  0.112180D+02 -0.106387D+01  0.934519D+00
      4  -0.967390D+00 -0.208986D+02 -0.227405D+02 -0.290075D+00 -0.249596D+00
      5  -0.689976D+01 -0.201526D+01 -0.148860D+01 -0.231689D+01  0.194340D+01
      6   0.882728D+00 -0.722305D+00 -0.173443D+01 -0.139656D+02 -0.321104D+00
                26            27            28            29            30 
      1  -0.219368D+01 -0.446690D+01  0.409151D+02 -0.714418D+01 -0.100130D+01
      2   0.956722D+00 -0.640736D+01 -0.248481D+02  0.114182D+01  0.175751D+01
      3   0.123696D+01  0.108743D+02 -0.160670D+02  0.600236D+01 -0.756211D+00
      4   0.216147D+01 -0.233121D+01 -0.190724D+02  0.175064D+02  0.118906D+01
      5  -0.165519D+01  0.315004D+01 -0.240492D+01  0.571564D+00  0.139577D+02
      6   0.330690D+01 -0.538924D+00  0.817993D+00 -0.500018D+00 -0.466006D+01
                31            32            33            34            35 
      1   0.474239D+01  0.866791D+01 -0.116067D+01 -0.100181D+01  0.217528D+00
      2  -0.656858D+01 -0.190480D+01  0.506096D+00  0.169746D+01  0.300403D+00
      3   0.182619D+01 -0.676311D+01  0.654576D+00 -0.695651D+00 -0.517931D+00
      4   0.146466D+02 -0.528150D+01 -0.119254D+01  0.125357D+01 -0.164804D+01
      5  -0.631077D+00 -0.137517D+01 -0.318408D+01  0.134304D+02 -0.608841D+01
      6  -0.683235D+00  0.111245D+01  0.815271D+01 -0.203773D+01  0.570536D+01
                36            37            38            39            40 
      1   0.449872D+01  0.473233D+02  0.399519D+01  0.508659D+01  0.145836D+02
      2  -0.760405D+01 -0.244579D+02 -0.201660D+01 -0.192699D+01 -0.914172D+01
      3   0.310533D+01 -0.228654D+02 -0.197859D+01 -0.315960D+01 -0.544192D+01
      4  -0.552046D+01  0.746123D+00  0.111971D+02 -0.353816D+01  0.816350D+01
      5  -0.466766D+01  0.543458D+01 -0.282806D+01  0.443492D+01 -0.443143D+01
      6   0.137205D+01 -0.897192D+00 -0.816144D-01  0.115188D+01  0.192164D+01
                41            42            43            44            45 
      1   0.292484D+01 -0.284810D+01  0.857675D+01 -0.165361D+01 -0.416623D+01
      2   0.329748D+01  0.230478D+01 -0.665374D+01  0.109222D+01  0.333251D-01
      3  -0.622232D+01  0.543323D+00 -0.192301D+01  0.561393D+00  0.413290D+01
      4   0.538114D+01  0.332704D+01 -0.511002D+01  0.411437D+01  0.788889D+01
      5   0.327473D+01  0.965166D+01  0.254250D+00  0.758763D+01  0.201525D+02
      6  -0.146148D+01  0.154043D+01  0.163206D+01  0.220758D+01 -0.507832D+01
                46            47            48            49            50 
      1   0.124874D+02  0.202966D+01  0.974336D+00  0.197518D+01 -0.166653D+02
      2  -0.111741D+02 -0.602210D+01  0.159322D+01 -0.554116D+01  0.266810D+02
      3  -0.131330D+01  0.399244D+01 -0.256756D+01  0.356598D+01 -0.100157D+02
      4  -0.781478D+01 -0.507627D+01  0.279846D+01  0.112673D+01 -0.543957D+01
      5   0.158497D+01  0.144117D+01  0.852880D+00  0.108601D+01  0.772253D+00
      6   0.426705D+01  0.274345D+01 -0.911743D+01  0.317153D+01  0.412981D+01
                51            52            53            54            55 
      1  -0.847853D+00 -0.643305D+00  0.615367D+00  0.176697D+00  0.111752D+02
      2   0.321634D+01  0.316369D+01  0.338267D+01 -0.124484D+01 -0.196778D+01
      3  -0.236848D+01 -0.252038D+01 -0.399804D+01  0.106814D+01 -0.920743D+01
      4   0.156821D+01  0.378893D+01  0.215058D+01 -0.912739D+01  0.173462D+02
      5  -0.234196D+01  0.120251D+01 -0.344348D+01 -0.327241D+01  0.135433D+01
      6   0.227951D+01 -0.103506D+02 -0.171515D+01 -0.106399D+02  0.724802D+00
                56            57            58            59            60 
      1   0.485026D+01 -0.965021D-01  0.795014D+01 -0.221797D+02 -0.698067D+00
      2   0.329018D+01  0.456055D+00  0.257871D+01  0.421409D+02 -0.594246D-01
      3  -0.814044D+01 -0.359553D+00 -0.105288D+02 -0.199612D+02  0.757492D+00
      4   0.221589D+02  0.763647D+00  0.239906D+02  0.456561D+02  0.127484D+01
      5   0.128228D+01  0.809354D+01  0.137653D+01  0.264121D+01  0.943237D+01
      6   0.629487D+00  0.423778D+01  0.124282D+01  0.162753D+01  0.175819D+02
                61            62            63            64            65 
      1   0.421150D+00 -0.138804D+00 -0.437830D+01  0.735638D+00  0.430744D-01
      2   0.437969D+00 -0.469824D+00  0.259245D+01 -0.401806D+01  0.815270D-01
      3  -0.859120D+00  0.608628D+00  0.178584D+01  0.328243D+01 -0.124601D+00
      4   0.868374D-01 -0.347468D+00  0.107374D+02 -0.347896D+00  0.123609D+01
      5   0.885235D+01  0.108076D+02  0.326727D+00 -0.231877D+01 -0.465581D-01
      6   0.384671D+01  0.141037D+02  0.569436D+00 -0.254697D+00  0.256720D+00
                66            67            68            69            70 
      1  -0.497897D+00 -0.202333D+00 -0.357692D+01 -0.425698D+00  0.111465D+01
      2   0.177369D+01  0.981676D+00  0.167445D+00 -0.117249D+01  0.259734D+01
      3  -0.127580D+01 -0.779343D+00  0.340948D+01  0.159819D+01 -0.371199D+01
      4  -0.266925D+00  0.283726D+01 -0.432778D+00 -0.662519D+00  0.696678D+00
      5   0.651457D+01  0.516706D+00 -0.974379D+00 -0.885081D+00  0.571773D+01
      6   0.182616D+00 -0.236028D+00  0.582136D+00  0.625050D+01 -0.377548D-01
                71            72            73            74            75 
      1   0.758034D+00 -0.164980D+02  0.438285D+00  0.527782D+00  0.412722D+01
      2  -0.922549D+00 -0.163217D+02 -0.338123D+01 -0.143059D+00 -0.100529D+01
      3   0.164514D+00  0.328197D+02  0.294294D+01 -0.384723D+00 -0.312192D+01
      4  -0.500872D+00 -0.758500D+00  0.626708D+00  0.495936D+00 -0.120870D+01
      5  -0.575012D-01 -0.714648D+01  0.188381D+01 -0.157003D+00  0.472874D+01
      6   0.432214D+01 -0.181755D+01 -0.917458D+00 -0.738607D+00  0.500795D+00
                76            77            78            79            80 
      1   0.198200D+01 -0.442878D+01  0.207449D+00  0.508636D+01  0.157476D+01
      2  -0.129321D+01  0.189947D+01 -0.146376D+01 -0.269182D+01 -0.746906D+00
      3  -0.688791D+00  0.252931D+01  0.125631D+01 -0.239454D+01 -0.827857D+00
      4   0.101476D+00 -0.753322D+00  0.254586D+01 -0.191982D+01  0.253420D+01
      5  -0.163890D-01  0.234934D+01  0.133744D+01  0.491872D+01 -0.136922D+01
      6   0.197241D+00 -0.621533D+00  0.488033D+01 -0.266878D+00  0.550921D+01
                81            82            83            84            85 
      1  -0.185283D+02 -0.103560D+01 -0.399259D+01 -0.944409D+00 -0.493022D+01
      2  -0.123452D+02  0.370810D+01  0.287458D+01  0.858950D+00  0.290782D+01
      3   0.308735D+02 -0.267250D+01  0.111801D+01  0.854593D-01  0.202240D+01
      4  -0.827607D-02 -0.185087D+01  0.401688D+01  0.581055D+00  0.523841D+01
      5   0.185070D+02 -0.802288D+00 -0.474443D-01  0.547624D+00 -0.408106D-01
      6  -0.983769D+01  0.683279D+00 -0.189371D+00  0.475963D+00  0.344724D-01
                86            87            88            89            90 
      1  -0.179837D+02 -0.615472D+00 -0.246622D+01 -0.221908D+01 -0.469672D+01
      2   0.309057D+02  0.224894D+01  0.165400D+01  0.387343D+01  0.278601D+01
      3  -0.129220D+02 -0.163347D+01  0.812224D+00 -0.165435D+01  0.191071D+01
      4  -0.173452D+02 -0.112491D+01  0.102238D+01 -0.279647D+01 -0.203856D+01
      5  -0.106050D+01 -0.237924D+01  0.647562D+00 -0.265600D+01  0.956849D-01
      6   0.482482D+00  0.515862D+01  0.315045D+00  0.581570D+01  0.141658D+01
                91            92            93            94            95 
      1  -0.112583D+02 -0.260469D+01  0.240392D+00 -0.122177D+02 -0.633444D+01
      2   0.956045D+01  0.341467D+00 -0.183814D+00  0.662605D+01  0.100760D+02
      3   0.169781D+01  0.226323D+01 -0.565787D-01  0.559162D+01 -0.374155D+01
      4   0.157860D+00 -0.698245D+00 -0.460289D+00  0.751649D+01 -0.149458D+02
      5   0.100251D+01  0.333380D+00 -0.170287D+01  0.106385D+01  0.128065D+00
      6  -0.530051D+00 -0.961070D-03 -0.185600D+01 -0.313273D+00  0.461724D+00
                96            97            98            99           100 
      1   0.292171D+00  0.106680D+01  0.146915D+00 -0.100456D+01 -0.610229D+00
      2  -0.232488D+00 -0.771975D+00 -0.172145D+00  0.336956D+00  0.965584D+00
      3  -0.596838D-01 -0.294821D+00  0.252305D-01  0.667604D+00 -0.355355D+00
      4  -0.694583D+00 -0.337740D+00  0.117751D+00 -0.211531D+01  0.255029D+01
      5  -0.379192D+01  0.201943D+01 -0.180049D+01  0.496733D-01  0.249277D+01
      6   0.166277D+01 -0.156389D+01  0.243168D+01  0.907877D-01  0.297364D+01
               101           102           103           104           105 
      1  -0.115057D+01 -0.657753D+00 -0.202641D+00 -0.298710D+01 -0.197940D+01
      2   0.221265D+01  0.383723D+00  0.923142D+00  0.365604D+01  0.265579D+01
      3  -0.106208D+01  0.274030D+00 -0.720500D+00 -0.668938D+00 -0.676394D+00
      4   0.455812D+01  0.311739D+01  0.387132D+01  0.265481D+01  0.232547D+01
      5   0.170339D+01  0.400825D+01  0.591472D+00  0.157515D+01  0.142774D+01
      6   0.306742D+01  0.540504D+01  0.221861D+01  0.369520D+01  0.602472D+01
               106           107           108           109           110 
      1  -0.159624D+00 -0.532043D+01 -0.769401D+01  0.417426D+00 -0.335130D+01
      2  -0.897931D+00  0.480309D+01 -0.169189D+01  0.515767D+01  0.964891D+01
      3   0.105755D+01  0.517343D+00  0.938590D+01 -0.557510D+01 -0.629761D+01
      4   0.476832D+01  0.423106D+01  0.574225D+01  0.118932D+02  0.128760D+02
      5   0.388204D+01  0.280475D+01  0.696971D+01 -0.386991D+01 -0.299037D+01
      6   0.616712D+01  0.916775D+01  0.201215D+02 -0.616194D+01 -0.586569D+01
               111           112           113           114           115 
      1   0.317866D+00 -0.188430D+01 -0.588399D+01  0.180737D+01  0.131558D+01
      2  -0.234090D+01  0.653793D+01  0.129139D+02 -0.420533D+01 -0.265376D+01
      3   0.202303D+01 -0.465363D+01 -0.702986D+01  0.239797D+01  0.133818D+01
      4  -0.519546D+01  0.108003D+02  0.103767D+02 -0.411241D+01 -0.692855D+01
      5   0.395138D+01 -0.148417D+01 -0.266583D+01  0.176351D+01  0.394118D+01
      6   0.630913D+01 -0.474188D+01 -0.682735D+01  0.573448D+01  0.674135D+01
               116           117           118           119           120 
      1   0.357684D+01 -0.314215D+01  0.122837D+02 -0.309411D+01 -0.694577D+01
      2  -0.564741D+01  0.237843D+01 -0.716412D+01  0.158714D+01  0.436404D+01
      3   0.207057D+01  0.763722D+00 -0.511962D+01  0.150697D+01  0.258172D+01
      4  -0.605943D+01  0.616323D+01 -0.473356D+01  0.431130D+01  0.329776D+01
      5   0.334083D+01 -0.368179D+01 -0.817054D+01  0.255047D+01  0.103233D+02
      6   0.849010D+01 -0.748734D+01  0.222381D+01 -0.590391D+00 -0.146161D+01
               121           122           123           124           125 
      1  -0.547004D+01  0.209415D+01  0.305274D+01 -0.134367D+02  0.207235D+01
      2   0.247291D+01 -0.571724D+00 -0.147798D+01  0.969094D+01 -0.165024D+01
      3   0.299713D+01 -0.152242D+01 -0.157476D+01  0.374573D+01 -0.422102D+00
      4   0.668030D+01 -0.485710D+01 -0.613672D+01  0.673570D+01 -0.698901D+01
      5   0.524131D+01 -0.532681D+01 -0.881699D+01  0.164203D+02 -0.718047D+01
      6  -0.251528D+01  0.245041D+01  0.427896D+01 -0.379220D+01  0.317674D+01
               126 
      1   0.777686D+01
      2  -0.949945D+01
      3   0.172258D+01
      4  -0.853881D+01
      5  -0.254301D+02
      6   0.607963D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168312D+01      0.427807D+01      0.142701D+02
   x          0.130989D+01      0.332940D+01      0.111057D+02
   y          0.957810D+00      0.243451D+01      0.812065D+01
   z         -0.446869D+00     -0.113583D+01     -0.378871D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.544983D+02      0.807582D+01      0.898556D+01
   aniso      0.155092D+02      0.229822D+01      0.255711D+01
   xx         0.600136D+02      0.889309D+01      0.989490D+01
   yx         0.298583D+00      0.442454D-01      0.492297D-01
   yy         0.590340D+02      0.874793D+01      0.973338D+01
   zx        -0.192291D+01     -0.284946D+00     -0.317046D+00
   zy         0.621864D+00      0.921507D-01      0.102532D+00
   zz         0.444475D+02      0.658644D+01      0.732840D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.587165D+02      0.870089D+01      0.968105D+01
   aniso      0.159876D+02      0.236912D+01      0.263600D+01
   xx         0.643768D+02      0.953966D+01      0.106143D+02
   yx         0.135340D+00      0.200554D-01      0.223146D-01
   yy         0.635371D+02      0.941522D+01      0.104759D+02
   zx        -0.156359D+01     -0.231700D+00     -0.257801D+00
   zy         0.418858D+00      0.620684D-01      0.690604D-01
   zz         0.482357D+02      0.714779D+01      0.795299D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6          2.15937944          1.40508785          0.96137003
     6         -0.45369107          0.20777921          0.67238291
     6         -1.07434978         -0.24778926         -2.13047687
     8         -2.29603885         -2.41541495         -2.56178069
     8          2.69255891          1.99848330          3.52867515
     7         -0.80916508         -2.12887249          2.11801430
     8         -0.54750332          1.23109768         -3.77022085
     1         -1.87095801          1.56654239          1.32456829
     1          3.59973026          0.04785117          0.37014690
     1          2.30956209          3.05172650         -0.26887256
     1         -2.44644943         -3.23240563         -0.89658140
     1          0.83420529         -3.11326653          2.21789674
     1         -1.32737517         -1.75133778          3.91802093
     1          1.98526579          3.62921337          3.91567461

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168312D+01      0.427807D+01      0.142701D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.168312D+01      0.427807D+01      0.142701D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.544983D+02      0.807582D+01      0.898556D+01
   aniso      0.155092D+02      0.229822D+01      0.255711D+01
   xx         0.484574D+02      0.718065D+01      0.798955D+01
   yx         0.629689D+01      0.933103D+00      0.103822D+01
   yy         0.555673D+02      0.823423D+01      0.916182D+01
   zx         0.285343D+01      0.422835D+00      0.470467D+00
   zy        -0.109872D+01     -0.162813D+00     -0.181154D+00
   zz         0.594703D+02      0.881259D+01      0.980532D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.587165D+02      0.870089D+01      0.968105D+01
   aniso      0.159876D+02      0.236912D+01      0.263600D+01
   xx         0.529512D+02      0.784656D+01      0.873048D+01
   yx         0.673972D+01      0.998724D+00      0.111123D+01
   yy         0.595918D+02      0.883059D+01      0.982536D+01
   zx         0.299955D+01      0.444488D+00      0.494559D+00
   zy        -0.134970D+01     -0.200005D+00     -0.222536D+00
   zz         0.636066D+02      0.942552D+01      0.104873D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-U23-21\Freq\RM11\Gen\C3H7N1O3\PIERPA\12-Aug-2021\0\\#P M1
 1/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA Guess=R
 ead Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,1.251931,-0.66366
 5,0.331107\C,0.190209,0.204684,-0.343882\C,-1.219712,-0.345036,-0.0685
 08\O,-2.135841,0.604858,0.141712\O,2.566231,-0.22295,0.011296\N,0.2547
 58,1.625934,0.01027\O,-1.47577,-1.518722,-0.066506\H,0.319391,0.128518
 ,-1.428362\H,1.154507,-0.574017,1.416069\H,1.091659,-1.710334,0.069937
 \H,-1.642859,1.455867,0.09184\H,0.567016,1.739291,0.969467\H,0.922994,
 2.115293,-0.56973\H,2.832457,-0.617545,-0.825436\\Version=ES64L-G16Rev
 A.03\State=1-A\HF=-399.1519195\RMSD=9.948e-09\RMSF=1.550e-05\ZeroPoint
 =0.1130578\Thermal=0.1208887\Dipole=1.3098879,0.9578099,-0.4468688\Dip
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 Not by the face shall a man be known, but by the mask.
                               -- Karen Blixen
 Job cpu time:       0 days  0 hours 59 minutes 27.0 seconds.
 Elapsed time:       0 days  0 hours  7 minutes 27.6 seconds.
 File lengths (MBytes):  RWF=    129 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 21:47:06 2021.
